methyl 4-[(6R,9R)-6-(4-methoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoate

C24H22N4O4 — CID 136785953

IUPACmethyl 4-[(6R,9R)-6-(4-methoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2C3=C(C[C@@H](c4ccc(OC)cc4)CC3=O)Nc3ncnn32)cc1
InChIInChI=1S/C24H22N4O4/c1-31-18-9-7-14(8-10-18)17-11-19-21(20(29)12-17)22(28-24(27-19)25-13-26-28)15-3-5-16(6-4-15)23(30)32-2/h3-10,13,17,22H,11-12H2,1-2H3,(H,25,26,27)/t17-,22-/m1/s1
InChIKeyIOIKTVYVANCMGK-VGOFRKELSA-N
MW430.46 g/mol
LogP3.49
Rot. Bonds4

About methyl 4-[(6R,9R)-6-(4-methoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoate

methyl 4-[(6R,9R)-6-(4-methoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoate (PubChem CID 136785953) has the molecular formula C24H22N4O4 and a molecular weight of 430.46 g/mol. Its IUPAC name is methyl 4-[(6R,9R)-6-(4-methoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(6R,9R)-6-(4-methoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoate
PubChem CID136785953
Molecular FormulaC24H22N4O4
Molecular Weight430.46 g/mol
Exact Mass430.16
IUPAC Namemethyl 4-[(6R,9R)-6-(4-methoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2C3=C(C[C@@H](c4ccc(OC)cc4)CC3=O)Nc3ncnn32)cc1
InChIInChI=1S/C24H22N4O4/c1-31-18-9-7-14(8-10-18)17-11-19-21(20(29)12-17)22(28-24(27-19)25-13-26-28)15-3-5-16(6-4-15)23(30)32-2/h3-10,13,17,22H,11-12H2,1-2H3,(H,25,26,27)/t17-,22-/m1/s1
InChIKeyIOIKTVYVANCMGK-VGOFRKELSA-N
XLogP3.49
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[(6R,9R)-6-(4-methoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-(4-methoxyphenyl)-6-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 5021586
(6R,9S)-9-(3,5-difluorophenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135783583
(6S,9S)-9-(3-hydroxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135787561
(6S,9S)-9-(4-methoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913629
9-(3-fluorophenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4906850
(6S,9S)-9-(4-methoxyphenyl)-6-(2-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135772305
4-[(6R,9R)-6-(3,4-dimethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoic acid
CID 135913543
(6S,9R)-9-(4-methoxyphenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611451
4-[(6S,9R)-8-oxo-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoic acid
CID 135913594
(6S,9R)-9-(2,3-dimethoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136785944
(9S)-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 693592
(6S,9S)-6,9-bis(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135914338

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6R,9R)-6-(4-methoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoate?
The IUPAC name of methyl 4-[(6R,9R)-6-(4-methoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoate (CID 136785953) is methyl 4-[(6R,9R)-6-(4-methoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoate.
What is the SMILES notation for methyl 4-[(6R,9R)-6-(4-methoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoate?
The canonical SMILES for methyl 4-[(6R,9R)-6-(4-methoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoate is COC(=O)c1ccc([C@@H]2C3=C(C[C@@H](c4ccc(OC)cc4)CC3=O)Nc3ncnn32)cc1.
What is the InChIKey of methyl 4-[(6R,9R)-6-(4-methoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoate?
The InChIKey is IOIKTVYVANCMGK-VGOFRKELSA-N. The full InChI is InChI=1S/C24H22N4O4/c1-31-18-9-7-14(8-10-18)17-11-19-21(20(29)12-17)22(28-24(27-19)25-13-26-28)15-3-5-16(6-4-15)23(30)32-2/h3-10,13,17,22H,11-12H2,1-2H3,(H,25,26,27)/t17-,22-/m1/s1.
What are the key properties of methyl 4-[(6R,9R)-6-(4-methoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoate?
methyl 4-[(6R,9R)-6-(4-methoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoate has a molecular weight of 430.46 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6R,9R)-6-(4-methoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoate is sourced from PubChem (CID 136785953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).