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

C25H26N4O5 — CID 136803117

IUPAC(9R)-2,9-bis(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc(-c2nc3n(n2)[C@H](c2ccc(OC)c(OC)c2)C2=C(CCCC2=O)N3)cc1OC
InChIInChI=1S/C25H26N4O5/c1-31-18-10-8-14(12-20(18)33-3)23-22-16(6-5-7-17(22)30)26-25-27-24(28-29(23)25)15-9-11-19(32-2)21(13-15)34-4/h8-13,23H,5-7H2,1-4H3,(H,26,27,28)/t23-/m1/s1
InChIKeyWBWFMYJYWRZLFD-HSZRJFAPSA-N
MW462.51 g/mol
LogP4.00
Rot. Bonds6

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

(9R)-2,9-bis(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 136803117) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is (9R)-2,9-bis(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(9R)-2,9-bis(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID136803117
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC Name(9R)-2,9-bis(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc(-c2nc3n(n2)[C@H](c2ccc(OC)c(OC)c2)C2=C(CCCC2=O)N3)cc1OC
InChIInChI=1S/C25H26N4O5/c1-31-18-10-8-14(12-20(18)33-3)23-22-16(6-5-7-17(22)30)26-25-27-24(28-29(23)25)15-9-11-19(32-2)21(13-15)34-4/h8-13,23H,5-7H2,1-4H3,(H,26,27,28)/t23-/m1/s1
InChIKeyWBWFMYJYWRZLFD-HSZRJFAPSA-N
XLogP4.00
TPSA96.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

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
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
(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
(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
(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
2,9-bis(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135666249
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
(9S)-9-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135910648
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
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
(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
(9R)-9-(3-ethoxy-4-hydroxyphenyl)-2-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136718177

Frequently Asked Questions

What is the IUPAC name of (9R)-2,9-bis(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (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) is (9R)-2,9-bis(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (9R)-2,9-bis(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (9R)-2,9-bis(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1ccc(-c2nc3n(n2)[C@H](c2ccc(OC)c(OC)c2)C2=C(CCCC2=O)N3)cc1OC.
What is the InChIKey of (9R)-2,9-bis(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is WBWFMYJYWRZLFD-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H26N4O5/c1-31-18-10-8-14(12-20(18)33-3)23-22-16(6-5-7-17(22)30)26-25-27-24(28-29(23)25)15-9-11-19(32-2)21(13-15)34-4/h8-13,23H,5-7H2,1-4H3,(H,26,27,28)/t23-/m1/s1.
What are the key properties of (9R)-2,9-bis(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(9R)-2,9-bis(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 462.51 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-2,9-bis(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 136803117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).