A1CVG

(8aR,9S,10R)-9-{4-[(2-cyclopropylphenyl)methoxy]phenyl}-6,6-dimethyl-6,7,8a,9-tetrahydrotetrazolo[5,1-b]quinazolin-8(5H)-one

Created:2025-09-23
Last modified:  2025-12-10

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Chemical Details

Formal Charge0
Atom Count60
Chiral Atom Count1
Bond Count65
Aromatic Bond Count17
2D diagram of A1CVG
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Chemical Component Summary

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
Systematic Name (OpenEye OEToolkits)(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
FormulaC26 H27 N5 O2
Molecular Weight441.525
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52O=C1CC(C)(C)CC=2Nc3nnnn3C(c3ccc(OCc4ccccc4C4CC4)cc3)C=21
SMILESCACTVS3.385CC1(C)CC(=O)C2=C(C1)Nc3nnnn3[CH]2c4ccc(OCc5ccccc5C6CC6)cc4
SMILESOpenEye OEToolkits3.1.0.0CC1(CC2=C(C(n3c(nnn3)N2)c4ccc(cc4)OCc5ccccc5C6CC6)C(=O)C1)C
Canonical SMILESCACTVS3.385 CC1(C)CC(=O)C2=C(C1)Nc3nnnn3[C@@H]2c4ccc(OCc5ccccc5C6CC6)cc4
Canonical SMILESOpenEye OEToolkits3.1.0.0 CC1(CC2=C([C@H](n3c(nnn3)N2)c4ccc(cc4)OCc5ccccc5C6CC6)C(=O)C1)C
InChIInChI1.06 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
InChIKeyInChI1.06 ARVXHSFXFQOSJX-XMMPIXPASA-N