A1CU8

ethyl 3-[(8aS,9S,10S)-9-{4-[(2-cyclopropylphenyl)methoxy]phenyl}-6,6-dimethyl-8-oxo-7,8,8a,9-tetrahydrotetrazolo[5,1-b]quinazolin-4(6H)-yl]propanoate

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

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Chemical Details

Formal Charge0
Atom Count75
Chiral Atom Count1
Bond Count80
Aromatic Bond Count17
2D diagram of A1CU8
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Chemical Component Summary

Nameethyl 3-[(8aS,9S,10S)-9-{4-[(2-cyclopropylphenyl)methoxy]phenyl}-6,6-dimethyl-8-oxo-7,8,8a,9-tetrahydrotetrazolo[5,1-b]quinazolin-4(6H)-yl]propanoate
Systematic Name (OpenEye OEToolkits)ethyl 3-[(9~{R})-9-[4-[(2-cyclopropylphenyl)methoxy]phenyl]-6,6-dimethyl-8-oxidanylidene-7,9-dihydro-5~{H}-[1,2,3,4]tetrazolo[5,1-b]quinazolin-4-yl]propanoate
FormulaC31 H35 N5 O4
Molecular Weight541.641
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52O=C(OCC)CCN1C=2CC(C)(C)CC(=O)C=2C(c2ccc(OCc3ccccc3C3CC3)cc2)n2nnnc12
SMILESCACTVS3.385CCOC(=O)CCN1C2=C([CH](n3nnnc13)c4ccc(OCc5ccccc5C6CC6)cc4)C(=O)CC(C)(C)C2
SMILESOpenEye OEToolkits3.1.0.0CCOC(=O)CCN1c2nnnn2C(C3=C1CC(CC3=O)(C)C)c4ccc(cc4)OCc5ccccc5C6CC6
Canonical SMILESCACTVS3.385 CCOC(=O)CCN1C2=C([C@H](n3nnnc13)c4ccc(OCc5ccccc5C6CC6)cc4)C(=O)CC(C)(C)C2
Canonical SMILESOpenEye OEToolkits3.1.0.0 CCOC(=O)CCN1c2nnnn2[C@@H](C3=C1CC(CC3=O)(C)C)c4ccc(cc4)OCc5ccccc5C6CC6
InChIInChI1.06 InChI=1S/C31H35N5O4/c1-4-39-27(38)15-16-35-25-17-31(2,3)18-26(37)28(25)29(36-30(35)32-33-34-36)21-11-13-23(14-12-21)40-19-22-7-5-6-8-24(22)20-9-10-20/h5-8,11-14,20,29H,4,9-10,15-19H2,1-3H3/t29-/m1/s1
InChIKeyInChI1.06 YAUUTZDTESJUSO-GDLZYMKVSA-N