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

C31H30N4O3 — CID 135718839

IUPAC2-(3,4-dimethylphenyl)-9-(3-methoxy-4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1cc(C2C3=C(CCCC3=O)Nc3nc(-c4ccc(C)c(C)c4)nn32)ccc1OCc1ccccc1
InChIInChI=1S/C31H30N4O3/c1-19-12-13-23(16-20(19)2)30-33-31-32-24-10-7-11-25(36)28(24)29(35(31)34-30)22-14-15-26(27(17-22)37-3)38-18-21-8-5-4-6-9-21/h4-6,8-9,12-17,29H,7,10-11,18H2,1-3H3,(H,32,33,34)
InChIKeyBMXWQYLLXVPXAI-UHFFFAOYSA-N
MW506.61 g/mol
LogP6.17
Rot. Bonds6

About 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

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 (PubChem CID 135718839) has the molecular formula C31H30N4O3 and a molecular weight of 506.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-9-(3-methoxy-4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135718839
Molecular FormulaC31H30N4O3
Molecular Weight506.61 g/mol
Exact Mass506.23
IUPAC Name2-(3,4-dimethylphenyl)-9-(3-methoxy-4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1cc(C2C3=C(CCCC3=O)Nc3nc(-c4ccc(C)c(C)c4)nn32)ccc1OCc1ccccc1
InChIInChI=1S/C31H30N4O3/c1-19-12-13-23(16-20(19)2)30-33-31-32-24-10-7-11-25(36)28(24)29(35(31)34-30)22-14-15-26(27(17-22)37-3)38-18-21-8-5-4-6-9-21/h4-6,8-9,12-17,29H,7,10-11,18H2,1-3H3,(H,32,33,34)
InChIKeyBMXWQYLLXVPXAI-UHFFFAOYSA-N
XLogP6.17
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.61
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

9-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4830677
9-(3-ethoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135765636
(9R)-9-(3-ethoxy-4-phenylmethoxyphenyl)-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 1188690
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
2-(4-ethoxyphenyl)-9-(3-ethoxy-4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135553764
(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
(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-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135548903
(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-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135551326
2-(4-methylphenyl)-9-(4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135822988
2-(3-methoxyphenyl)-9-(4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135796186

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C2C3=C(CCCC3=O)Nc3nc(-c4ccc(C)c(C)c4)nn32)ccc1OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is BMXWQYLLXVPXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O3/c1-19-12-13-23(16-20(19)2)30-33-31-32-24-10-7-11-25(36)28(24)29(35(31)34-30)22-14-15-26(27(17-22)37-3)38-18-21-8-5-4-6-9-21/h4-6,8-9,12-17,29H,7,10-11,18H2,1-3H3,(H,32,33,34).
What are the key properties of 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?
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 has a molecular weight of 506.61 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135718839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).