7E4

11-[(2~{S})-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-2,3-dihydro-1~{H}-inden-5-yl]undec-10-ynoic acid

Created:	2016-10-13
Last modified:	2024-09-27

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1 entries where 7E4 is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	73
Chiral Atom Count	1
Bond Count	77
Aromatic Bond Count	23

2D diagram of 7E4

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Chemical Component Summary
Name	11-[(2~{S})-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-2,3-dihydro-1~{H}-inden-5-yl]undec-10-ynoic acid
Systematic Name (OpenEye OEToolkits)	11-[(2~{S})-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-2,3-dihydro-1~{H}-inden-5-yl]undec-10-ynoic acid
Formula	C₃₃ H₃₄ N₄ O₂
Molecular Weight	518.649
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC(=O)CCCCCCCCC#Cc1ccc2C[CH](Cc2c1)Nc3nc(nc4ccccc34)c5cccnc5
SMILES	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)c(nc(n2)c3cccnc3)NC4Cc5ccc(cc5C4)C#CCCCCCCCCC(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)CCCCCCCCC#Cc1ccc2C[C@@H](Cc2c1)Nc3nc(nc4ccccc34)c5cccnc5
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)c(nc(n2)c3cccnc3)N[C@H]4Cc5ccc(cc5C4)C#CCCCCCCCCC(=O)O
InChI	InChI	1.03	InChI=1S/C33H34N4O2/c38-31(39)16-8-6-4-2-1-3-5-7-12-24-17-18-25-21-28(22-27(25)20-24)35-33-29-14-9-10-15-30(29)36-32(37-33)26-13-11-19-34-23-26/h9-11,13-15,17-20,23,28H,1-6,8,16,21-22H2,(H,38,39)(H,35,36,37)/t28-/m0/s1
InChIKey	InChI	1.03	OOVVDXXXFLHSBX-NDEPHWFRSA-N

Related Resource References

Resource Name	Reference
PubChem	137348597

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