YQ2

2-[[(1~{R})-1-(7-methyl-4-oxidanylidene-2-piperidin-1-yl-3~{H}-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid

Created: 2023-12-08
Last modified:  2024-03-20

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Chemical Details

Formal Charge1
Atom Count57
Chiral Atom Count1
Bond Count60
Aromatic Bond Count12
2D diagram of YQ2
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Chemical Component Summary

Name2-[[(1~{R})-1-(7-methyl-4-oxidanylidene-2-piperidin-1-yl-3~{H}-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid
Systematic Name (OpenEye OEToolkits)2-[[(1~{R})-1-(7-methyl-4-oxidanylidene-2-piperidin-1-yl-3~{H}-pyrido[1,2-a]pyrimidin-5-ium-9-yl)ethyl]amino]benzoic acid
FormulaC23 H27 N4 O3
Molecular Weight407.485
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)c1ccccc1NC(C)c1cc(C)c[n+]2c1N=C(CC2=O)N1CCCCC1
SMILESCACTVS3.385C[CH](Nc1ccccc1C(O)=O)c2cc(C)c[n+]3C(=O)CC(=Nc23)N4CCCCC4
SMILESOpenEye OEToolkits2.0.7Cc1cc(c2[n+](c1)C(=O)CC(=N2)N3CCCCC3)C(C)Nc4ccccc4C(=O)O
Canonical SMILESCACTVS3.385 C[C@@H](Nc1ccccc1C(O)=O)c2cc(C)c[n+]3C(=O)CC(=Nc23)N4CCCCC4
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1cc(c2[n+](c1)C(=O)CC(=N2)N3CCCCC3)[C@@H](C)Nc4ccccc4C(=O)O
InChIInChI1.06 InChI=1S/C23H26N4O3/c1-15-12-18(16(2)24-19-9-5-4-8-17(19)23(29)30)22-25-20(13-21(28)27(22)14-15)26-10-6-3-7-11-26/h4-5,8-9,12,14,16,24H,3,6-7,10-11,13H2,1-2H3/p+1/t16-/m1/s1
InChIKeyInChI1.06 QCAAPBLGXMBOBO-MRXNPFEDSA-O