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

C24H24N4O3 — CID 136753702

IUPAC(9S)-9-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(-c4cccc(C)c4)nn32)cc1OC
InChIInChI=1S/C24H24N4O3/c1-14-6-4-7-16(12-14)23-26-24-25-17-8-5-9-18(29)21(17)22(28(24)27-23)15-10-11-19(30-2)20(13-15)31-3/h4,6-7,10-13,22H,5,8-9H2,1-3H3,(H,25,26,27)/t22-/m0/s1
InChIKeyNVPKCYAOYUUYJH-QFIPXVFZSA-N
MW416.48 g/mol
LogP4.29
Rot. Bonds4

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

(9S)-9-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 136753702) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is (9S)-9-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(9S)-9-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID136753702
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name(9S)-9-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(-c4cccc(C)c4)nn32)cc1OC
InChIInChI=1S/C24H24N4O3/c1-14-6-4-7-16(12-14)23-26-24-25-17-8-5-9-18(29)21(17)22(28(24)27-23)15-10-11-19(30-2)20(13-15)31-3/h4,6-7,10-13,22H,5,8-9H2,1-3H3,(H,25,26,27)/t22-/m0/s1
InChIKeyNVPKCYAOYUUYJH-QFIPXVFZSA-N
XLogP4.29
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

9-(4-ethoxy-3-methoxyphenyl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135551326
(9R)-2,9-bis(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136803117
9-(2,5-dimethoxyphenyl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135685881
2-(4-chlorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135681341
(9R)-2-(3,4-dimethoxyphenyl)-9-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136857942
9-(3-ethoxy-4-phenylmethoxyphenyl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135765806
9-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135768844
2-(3,4-dimethoxyphenyl)-9-(4-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135556447
(9S)-2-(3-hydroxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136803131
2-(3,4-dimethylphenyl)-9-(3-methoxy-4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135718839
(9R)-9-(4-ethoxy-3-methoxyphenyl)-2-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135875492
9-(4-ethoxy-3-methoxyphenyl)-2-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135553700

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (9S)-9-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 136753702) is (9S)-9-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (9S)-9-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (9S)-9-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(-c4cccc(C)c4)nn32)cc1OC.
What is the InChIKey of (9S)-9-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is NVPKCYAOYUUYJH-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-14-6-4-7-16(12-14)23-26-24-25-17-8-5-9-18(29)21(17)22(28(24)27-23)15-10-11-19(30-2)20(13-15)31-3/h4,6-7,10-13,22H,5,8-9H2,1-3H3,(H,25,26,27)/t22-/m0/s1.
What are the key properties of (9S)-9-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(9S)-9-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 416.48 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 136753702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).