methyl 4-[(2R)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]benzoate

C30H26N2O3 — CID 126174117

IUPACmethyl 4-[(2R)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2N(Cc3ccccc3)c3ccccc3C(=O)N2c2ccc(C)cc2)cc1
InChIInChI=1S/C30H26N2O3/c1-21-12-18-25(19-13-21)32-28(23-14-16-24(17-15-23)30(34)35-2)31(20-22-8-4-3-5-9-22)27-11-7-6-10-26(27)29(32)33/h3-19,28H,20H2,1-2H3/t28-/m1/s1
InChIKeyNXOBBNZFZCHPHN-MUUNZHRXSA-N
MW462.55 g/mol
LogP6.15
Rot. Bonds5

About methyl 4-[(2R)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]benzoate

methyl 4-[(2R)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]benzoate (PubChem CID 126174117) has the molecular formula C30H26N2O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is methyl 4-[(2R)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2R)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]benzoate
PubChem CID126174117
Molecular FormulaC30H26N2O3
Molecular Weight462.55 g/mol
Exact Mass462.19
IUPAC Namemethyl 4-[(2R)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2N(Cc3ccccc3)c3ccccc3C(=O)N2c2ccc(C)cc2)cc1
InChIInChI=1S/C30H26N2O3/c1-21-12-18-25(19-13-21)32-28(23-14-16-24(17-15-23)30(34)35-2)31(20-22-8-4-3-5-9-22)27-11-7-6-10-26(27)29(32)33/h3-19,28H,20H2,1-2H3/t28-/m1/s1
InChIKeyNXOBBNZFZCHPHN-MUUNZHRXSA-N
XLogP6.15
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(2R)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-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

[4-[(2R)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]phenyl] benzoate
CID 126187977
methyl 2-[4-[(2S)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]phenoxy]acetate
CID 126176054
(2S)-1-benzyl-3-(4-methylphenyl)-2-(4-propan-2-ylphenyl)-2H-quinazolin-4-one
CID 126185855
(2S)-1-benzyl-3-(4-methylphenyl)-2-[4-(2-methylpropoxy)phenyl]-2H-quinazolin-4-one
CID 126172204
(2R)-1-benzyl-2-(3-methoxyphenyl)-3-(4-methylphenyl)-2H-quinazolin-4-one
CID 126183550
(2S)-1-benzyl-3-(4-methylphenyl)-2-[4-(thietan-3-yloxy)phenyl]-2H-quinazolin-4-one
CID 126174635
methyl 2-[(E)-2-[1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]ethenyl]benzoate
CID 11156031
(2S)-1-benzyl-2-(3-methoxy-4-prop-2-enoxyphenyl)-3-(4-methylphenyl)-2H-quinazolin-4-one
CID 126182026
N-benzyl-2-[4-[(2R)-1-benzyl-4-oxo-3-phenyl-2H-quinazolin-2-yl]phenoxy]acetamide
CID 126358405
methyl 4-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)benzoate
CID 102592965
(2R)-1-benzyl-2-(3,4-dichlorophenyl)-3-phenyl-2H-quinazolin-4-one
CID 126346502
(2R)-1-benzyl-3-(4-methylphenyl)-2-(2-prop-2-enoxyphenyl)-2H-quinazolin-4-one
CID 126175982

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]benzoate?
The IUPAC name of methyl 4-[(2R)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]benzoate (CID 126174117) is methyl 4-[(2R)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2R)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2R)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]benzoate is COC(=O)c1ccc([C@@H]2N(Cc3ccccc3)c3ccccc3C(=O)N2c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 4-[(2R)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]benzoate?
The InChIKey is NXOBBNZFZCHPHN-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H26N2O3/c1-21-12-18-25(19-13-21)32-28(23-14-16-24(17-15-23)30(34)35-2)31(20-22-8-4-3-5-9-22)27-11-7-6-10-26(27)29(32)33/h3-19,28H,20H2,1-2H3/t28-/m1/s1.
What are the key properties of methyl 4-[(2R)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]benzoate?
methyl 4-[(2R)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]benzoate has a molecular weight of 462.55 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]benzoate is sourced from PubChem (CID 126174117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).