X9B
(2P)-3-(3-chloro-2-methoxyanilino)-2-[3-(2-methoxy-2-methylpropoxy)pyridin-4-yl]-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one
Created: | 2022-11-07 |
Last modified: | 2023-11-08 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 60 |
Chiral Atom Count | 0 |
Bond Count | 63 |
Aromatic Bond Count | 17 |
Chemical Component Summary | |
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Name | (2P)-3-(3-chloro-2-methoxyanilino)-2-[3-(2-methoxy-2-methylpropoxy)pyridin-4-yl]-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one |
Systematic Name (OpenEye OEToolkits) | 3-[(3-chloranyl-2-methoxy-phenyl)amino]-2-[3-(2-methoxy-2-methyl-propoxy)pyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one |
Formula | C24 H27 Cl N4 O4 |
Molecular Weight | 470.949 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | CC(C)(OC)COc1cnccc1c1[NH]c2CCNC(=O)c2c1Nc1cccc(Cl)c1OC |
SMILES | CACTVS | 3.385 | COc1c(Cl)cccc1Nc2c([nH]c3CCNC(=O)c23)c4ccncc4OCC(C)(C)OC |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(COc1cnccc1c2c(c3c([nH]2)CCNC3=O)Nc4cccc(c4OC)Cl)OC |
Canonical SMILES | CACTVS | 3.385 | COc1c(Cl)cccc1Nc2c([nH]c3CCNC(=O)c23)c4ccncc4OCC(C)(C)OC |
Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(COc1cnccc1c2c(c3c([nH]2)CCNC3=O)Nc4cccc(c4OC)Cl)OC |
InChI | InChI | 1.06 | InChI=1S/C24H27ClN4O4/c1-24(2,32-4)13-33-18-12-26-10-8-14(18)20-21(19-16(28-20)9-11-27-23(19)30)29-17-7-5-6-15(25)22(17)31-3/h5-8,10,12,28-29H,9,11,13H2,1-4H3,(H,27,30) |
InChIKey | InChI | 1.06 | LYHHSOLAJMTQKZ-UHFFFAOYSA-N |
Related Resource References
Resource Name | Reference |
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PubChem | 155246509 |