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

C25H26N4O5 — CID 136803124

IUPAC(9S)-9-(2,3-dimethoxyphenyl)-2-(3,5-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1cc(OC)cc(-c2nc3n(n2)[C@@H](c2cccc(OC)c2OC)C2=C(CCCC2=O)N3)c1
InChIInChI=1S/C25H26N4O5/c1-31-15-11-14(12-16(13-15)32-2)24-27-25-26-18-8-6-9-19(30)21(18)22(29(25)28-24)17-7-5-10-20(33-3)23(17)34-4/h5,7,10-13,22H,6,8-9H2,1-4H3,(H,26,27,28)/t22-/m0/s1
InChIKeyLCZFZGCZEPBAJF-QFIPXVFZSA-N
MW462.51 g/mol
LogP4.00
Rot. Bonds6

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

(9S)-9-(2,3-dimethoxyphenyl)-2-(3,5-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 136803124) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is (9S)-9-(2,3-dimethoxyphenyl)-2-(3,5-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(9S)-9-(2,3-dimethoxyphenyl)-2-(3,5-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID136803124
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC Name(9S)-9-(2,3-dimethoxyphenyl)-2-(3,5-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1cc(OC)cc(-c2nc3n(n2)[C@@H](c2cccc(OC)c2OC)C2=C(CCCC2=O)N3)c1
InChIInChI=1S/C25H26N4O5/c1-31-15-11-14(12-16(13-15)32-2)24-27-25-26-18-8-6-9-19(30)21(18)22(29(25)28-24)17-7-5-10-20(33-3)23(17)34-4/h5,7,10-13,22H,6,8-9H2,1-4H3,(H,26,27,28)/t22-/m0/s1
InChIKeyLCZFZGCZEPBAJF-QFIPXVFZSA-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 (9S)-9-(2,3-dimethoxyphenyl)-2-(3,5-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

9-(2,3-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135685889
9-(2,3-dimethoxyphenyl)-2-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135768814
9-(2-ethoxyphenyl)-2-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135554035
9-(2,3-dimethoxyphenyl)-2-methylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4889747
(9S)-2-(3-chlorophenyl)-9-(2-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136753746
9-(2,4-dimethoxyphenyl)-2-(2-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135843339
(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
(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-(2,3-dimethoxyphenyl)-2-ethylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3160644
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
9-(2,4-dimethoxyphenyl)-2-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135554090
9-(2,5-dimethoxyphenyl)-2-(3,4-dimethylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135676758

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(2,3-dimethoxyphenyl)-2-(3,5-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (9S)-9-(2,3-dimethoxyphenyl)-2-(3,5-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 136803124) is (9S)-9-(2,3-dimethoxyphenyl)-2-(3,5-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (9S)-9-(2,3-dimethoxyphenyl)-2-(3,5-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (9S)-9-(2,3-dimethoxyphenyl)-2-(3,5-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1cc(OC)cc(-c2nc3n(n2)[C@@H](c2cccc(OC)c2OC)C2=C(CCCC2=O)N3)c1.
What is the InChIKey of (9S)-9-(2,3-dimethoxyphenyl)-2-(3,5-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is LCZFZGCZEPBAJF-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H26N4O5/c1-31-15-11-14(12-16(13-15)32-2)24-27-25-26-18-8-6-9-19(30)21(18)22(29(25)28-24)17-7-5-10-20(33-3)23(17)34-4/h5,7,10-13,22H,6,8-9H2,1-4H3,(H,26,27,28)/t22-/m0/s1.
What are the key properties of (9S)-9-(2,3-dimethoxyphenyl)-2-(3,5-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(9S)-9-(2,3-dimethoxyphenyl)-2-(3,5-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 (9S)-9-(2,3-dimethoxyphenyl)-2-(3,5-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 136803124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).