Structural Complex
Chemical ID: A1CVG
IUPAC Name: (8aR,9S,10R)-9-{4-[(2-cyclopropylphenyl)methoxy]phenyl}-6,6-dimethyl-6,7,8a,9-tetrahydrotetrazolo[5,1-b]quinazolin-8(5H)-one
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1CCCC2=C1[C@@H](c1ccc(OCc3ccccc3C3CC3)cc1)n1nnnc1N2
InChI: InChI=1S/C24H23N5O2/c30-21-7-3-6-20-22(21)23(29-24(25-20)26-27-28-29)16-10-12-18(13-11-16)31-14-17-4-1-2-5-19(17)15-8-9-15/h1-2,4-5,10-13,15,23H,3,6-9,14H2,(H,25,26,28)/t23-/m1/s1
InChI Key: JRVVGPGZEFTAFA-HSZRJFAPSA-N
Physiochemical Descriptor:
Formula: C26 H27 N5 O2
Molecular weight: 441.525
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 1
Rotatable Bonds: 7
Heavy Atoms: 33
Systematic name
Program Version Descriptor
ACDLabs 14.52 (9R,10R)-9-{4-[(2-cyclopropylphenyl)methoxy]phenyl}-6,6-dimethyl-5,6,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8(4H)-one
OpenEye OEToolkits 3.1.0.0 (9~{R})-9-[4-[(2-cyclopropylphenyl)methoxy]phenyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,3,4]tetrazolo[5,1-b]quinazolin-8-one
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C1CC(C)(C)CC=2Nc3nnnn3C(c3ccc(OCc4ccccc4C4CC4)cc3)C=21
InChI InChI 1.06 InChI=1S/C26H27N5O2/c1-26(2)13-21-23(22(32)14-26)24(31-25(27-21)28-29-30-31)17-9-11-19(12-10-17)33-15-18-5-3-4-6-20(18)16-7-8-16/h3-6,9-12,16,24H,7-8,13-15H2,1-2H3,(H,27,28,30)/t24-/m1/s1
InChIKey InChI 1.06 ARVXHSFXFQOSJX-XMMPIXPASA-N
SMILES_CANONICAL CACTVS 3.385 CC1(C)CC(=O)C2=C(C1)Nc3nnnn3[C@@H]2c4ccc(OCc5ccccc5C6CC6)cc4
SMILES CACTVS 3.385 CC1(C)CC(=O)C2=C(C1)Nc3nnnn3[CH]2c4ccc(OCc5ccccc5C6CC6)cc4
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CC1(CC2=C([C@H](n3c(nnn3)N2)c4ccc(cc4)OCc5ccccc5C6CC6)C(=O)C1)C
SMILES OpenEye OEToolkits 3.1.0.0 CC1(CC2=C(C(n3c(nnn3)N2)c4ccc(cc4)OCc5ccccc5C6CC6)C(=O)C1)C
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