(6S,9R)-2-amino-6-(3,4-dimethoxyphenyl)-9-(3,4-dimethylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C25H27N5O3 — CID 135913924

IUPAC(6S,9R)-2-amino-6-(3,4-dimethoxyphenyl)-9-(3,4-dimethylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2ccc(C)c(C)c2)cc1OC
InChIInChI=1S/C25H27N5O3/c1-13-5-6-16(9-14(13)2)23-22-18(27-25-28-24(26)29-30(23)25)10-17(11-19(22)31)15-7-8-20(32-3)21(12-15)33-4/h5-9,12,17,23H,10-11H2,1-4H3,(H3,26,27,28,29)/t17-,23+/m0/s1
InChIKeySCMSUHXYTJEOIW-GAJHUEQPSA-N
MW445.52 g/mol
LogP3.91
Rot. Bonds4

About (6S,9R)-2-amino-6-(3,4-dimethoxyphenyl)-9-(3,4-dimethylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(6S,9R)-2-amino-6-(3,4-dimethoxyphenyl)-9-(3,4-dimethylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135913924) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is (6S,9R)-2-amino-6-(3,4-dimethoxyphenyl)-9-(3,4-dimethylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(6S,9R)-2-amino-6-(3,4-dimethoxyphenyl)-9-(3,4-dimethylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135913924
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name(6S,9R)-2-amino-6-(3,4-dimethoxyphenyl)-9-(3,4-dimethylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2ccc(C)c(C)c2)cc1OC
InChIInChI=1S/C25H27N5O3/c1-13-5-6-16(9-14(13)2)23-22-18(27-25-28-24(26)29-30(23)25)10-17(11-19(22)31)15-7-8-20(32-3)21(12-15)33-4/h5-9,12,17,23H,10-11H2,1-4H3,(H3,26,27,28,29)/t17-,23+/m0/s1
InChIKeySCMSUHXYTJEOIW-GAJHUEQPSA-N
XLogP3.91
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (6S,9R)-2-amino-6-(3,4-dimethoxyphenyl)-9-(3,4-dimethylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S,9R)-2-amino-6,9-bis(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913964
(6R,9R)-2-amino-9-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913341
(6R,9S)-2-amino-6-(3,4-dimethoxyphenyl)-9-(4-phenylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913983
(6R,9S)-2-amino-6-(3,4-dimethoxyphenyl)-9-(4-ethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913941
(6R,9S)-2-amino-6-(3,4-dimethoxyphenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913911
(6S,9R)-2-amino-6-(3,4-dimethoxyphenyl)-9-(4-ethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913942
2-amino-9-(2,3-dimethoxyphenyl)-6-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135906270
2-amino-6-(3,4-dimethoxyphenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135646334
(6S,9S)-2-amino-6-(3,4-dimethoxyphenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135914012
(6R,9R)-2-amino-6-(3,4-dimethoxyphenyl)-9-quinolin-4-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135914279
(6R,9S)-2-amino-6-(3,4-dimethoxyphenyl)-9-quinolin-4-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135914281
(6S,9S)-6-(3,4-dimethoxyphenyl)-9-(4-methylphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 137155461

Frequently Asked Questions

What is the IUPAC name of (6S,9R)-2-amino-6-(3,4-dimethoxyphenyl)-9-(3,4-dimethylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (6S,9R)-2-amino-6-(3,4-dimethoxyphenyl)-9-(3,4-dimethylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135913924) is (6S,9R)-2-amino-6-(3,4-dimethoxyphenyl)-9-(3,4-dimethylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (6S,9R)-2-amino-6-(3,4-dimethoxyphenyl)-9-(3,4-dimethylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (6S,9R)-2-amino-6-(3,4-dimethoxyphenyl)-9-(3,4-dimethylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2ccc(C)c(C)c2)cc1OC.
What is the InChIKey of (6S,9R)-2-amino-6-(3,4-dimethoxyphenyl)-9-(3,4-dimethylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is SCMSUHXYTJEOIW-GAJHUEQPSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-13-5-6-16(9-14(13)2)23-22-18(27-25-28-24(26)29-30(23)25)10-17(11-19(22)31)15-7-8-20(32-3)21(12-15)33-4/h5-9,12,17,23H,10-11H2,1-4H3,(H3,26,27,28,29)/t17-,23+/m0/s1.
What are the key properties of (6S,9R)-2-amino-6-(3,4-dimethoxyphenyl)-9-(3,4-dimethylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(6S,9R)-2-amino-6-(3,4-dimethoxyphenyl)-9-(3,4-dimethylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 445.52 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R)-2-amino-6-(3,4-dimethoxyphenyl)-9-(3,4-dimethylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135913924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).