Structural Complex
Chemical ID: A1CV8
IUPAC Name: 2-({(1R)-1-[2-(1,3-dihydro-2H-isoindol-2-yl)-6-methyl-3-(oxan-4-yl)-4-oxo-3,4-dihydroquinazolin-8-yl]ethyl}amino)benzoic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=c1c2cccc(CNc3ccccc3)c2nc(N2Cc3ccccc3C2)n1C1CCOCC1
InChI: InChI=1S/C28H28N4O2/c33-27-25-12-6-9-20(17-29-23-10-2-1-3-11-23)26(25)30-28(32(27)24-13-15-34-16-14-24)31-18-21-7-4-5-8-22(21)19-31/h1-12,24,29H,13-19H2
InChI Key: OERQECVAYDZQIV-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C31 H32 N4 O4
Molecular weight: 524.610
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 2
Rotatable Bonds: 8
Heavy Atoms: 39
Systematic name
Program Version Descriptor
ACDLabs 14.52 2-({(1R)-1-[2-(1,3-dihydro-2H-isoindol-2-yl)-6-methyl-3-(oxan-4-yl)-4-oxo-3,4-dihydroquinazolin-8-yl]ethyl}amino)benzoic acid
OpenEye OEToolkits 3.1.0.0 2-[[(1~{R})-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-3-(oxan-4-yl)-4-oxidanylidene-quinazolin-8-yl]ethyl]amino]benzoic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(O)c1ccccc1NC(C)c1cc(C)cc2C(=O)N(C3CCOCC3)C(=Nc21)N1Cc2ccccc2C1
InChI InChI 1.06 InChI=1S/C31H32N4O4/c1-19-15-25(20(2)32-27-10-6-5-9-24(27)30(37)38)28-26(16-19)29(36)35(23-11-13-39-14-12-23)31(33-28)34-17-21-7-3-4-8-22(21)18-34/h3-10,15-16,20,23,32H,11-14,17-18H2,1-2H3,(H,37,38)/t20-/m1/s1
InChIKey InChI 1.06 TYEGOGRZYHRNKH-HXUWFJFHSA-N
SMILES_CANONICAL CACTVS 3.385 C[C@@H](Nc1ccccc1C(O)=O)c2cc(C)cc3C(=O)N(C4CCOCC4)C(=Nc23)N5Cc6ccccc6C5
SMILES CACTVS 3.385 C[CH](Nc1ccccc1C(O)=O)c2cc(C)cc3C(=O)N(C4CCOCC4)C(=Nc23)N5Cc6ccccc6C5
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cc1cc2c(c(c1)[C@@H](C)Nc3ccccc3C(=O)O)N=C(N(C2=O)C4CCOCC4)N5Cc6ccccc6C5
SMILES OpenEye OEToolkits 3.1.0.0 Cc1cc2c(c(c1)C(C)Nc3ccccc3C(=O)O)N=C(N(C2=O)C4CCOCC4)N5Cc6ccccc6C5
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