(9S)-2-(4-hydroxyphenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C24H24N4O3 — CID 136753781

IUPAC(9S)-2-(4-hydroxyphenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4ccc(O)cc4)nn32)cc1
InChIInChI=1S/C24H24N4O3/c1-24(2)12-18-20(19(30)13-24)21(14-6-10-17(31-3)11-7-14)28-23(25-18)26-22(27-28)15-4-8-16(29)9-5-15/h4-11,21,29H,12-13H2,1-3H3,(H,25,26,27)/t21-/m0/s1
InChIKeyJLZQMBWAQTURLU-NRFANRHFSA-N
MW416.48 g/mol
LogP4.32
Rot. Bonds3

About (9S)-2-(4-hydroxyphenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(9S)-2-(4-hydroxyphenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 136753781) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is (9S)-2-(4-hydroxyphenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(9S)-2-(4-hydroxyphenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID136753781
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name(9S)-2-(4-hydroxyphenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4ccc(O)cc4)nn32)cc1
InChIInChI=1S/C24H24N4O3/c1-24(2)12-18-20(19(30)13-24)21(14-6-10-17(31-3)11-7-14)28-23(25-18)26-22(27-28)15-4-8-16(29)9-5-15/h4-11,21,29H,12-13H2,1-3H3,(H,25,26,27)/t21-/m0/s1
InChIKeyJLZQMBWAQTURLU-NRFANRHFSA-N
XLogP4.32
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (9S)-2-(4-hydroxyphenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

2-(3-hydroxyphenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135685947
9-(2,5-dimethoxyphenyl)-2-(4-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135776169
(9R)-2-(4-methoxyphenyl)-6,6-dimethyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136753778
2-(3-chlorophenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135765736
2-(4-hydroxyphenyl)-6,6-dimethyl-9-(3-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135699921
(9S)-9-(2-methoxyphenyl)-2-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136712358
(9R)-9-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135935424
2-(4-fluorophenyl)-9-(3-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135573877
(9R)-9-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-2-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135848779
2,9-bis(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135666249
(9S)-9-(4-butoxyphenyl)-6,6-dimethyl-2-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135952057
(9S)-9-(2,3-dimethoxyphenyl)-2-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135935429

Frequently Asked Questions

What is the IUPAC name of (9S)-2-(4-hydroxyphenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (9S)-2-(4-hydroxyphenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 136753781) is (9S)-2-(4-hydroxyphenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (9S)-2-(4-hydroxyphenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (9S)-2-(4-hydroxyphenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4ccc(O)cc4)nn32)cc1.
What is the InChIKey of (9S)-2-(4-hydroxyphenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is JLZQMBWAQTURLU-NRFANRHFSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-24(2)12-18-20(19(30)13-24)21(14-6-10-17(31-3)11-7-14)28-23(25-18)26-22(27-28)15-4-8-16(29)9-5-15/h4-11,21,29H,12-13H2,1-3H3,(H,25,26,27)/t21-/m0/s1.
What are the key properties of (9S)-2-(4-hydroxyphenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(9S)-2-(4-hydroxyphenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 416.48 g/mol, XLogP of 4.32, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-2-(4-hydroxyphenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 136753781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).