3-(3-chloro-5-methylphenyl)-N,7-dimethyl-6-phenyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide

C29H31ClN4O — CID 140762530

IUPAC3-(3-chloro-5-methylphenyl)-N,7-dimethyl-6-phenyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide
SMILESCc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4ccccc4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIInChI=1S/C29H31ClN4O/c1-19-12-22(30)15-24(13-19)34-18-32-27-14-20(2)25(21-8-5-4-6-9-21)16-26(27)28(34)29(35)33(3)17-23-10-7-11-31-23/h4-6,8-9,12-16,18,23,28,31H,7,10-11,17H2,1-3H3/t23-,28?/m0/s1
InChIKeyVLPMLDCFXQVPFM-UHFKCPIBSA-N
MW487.05 g/mol
LogP6.06
Rot. Bonds5

About 3-(3-chloro-5-methylphenyl)-N,7-dimethyl-6-phenyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide

3-(3-chloro-5-methylphenyl)-N,7-dimethyl-6-phenyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide (PubChem CID 140762530) has the molecular formula C29H31ClN4O and a molecular weight of 487.05 g/mol. Its IUPAC name is 3-(3-chloro-5-methylphenyl)-N,7-dimethyl-6-phenyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide.

Molecular Properties

Compound Name3-(3-chloro-5-methylphenyl)-N,7-dimethyl-6-phenyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide
PubChem CID140762530
Molecular FormulaC29H31ClN4O
Molecular Weight487.05 g/mol
Exact Mass486.22
IUPAC Name3-(3-chloro-5-methylphenyl)-N,7-dimethyl-6-phenyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide
SMILESCc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4ccccc4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIInChI=1S/C29H31ClN4O/c1-19-12-22(30)15-24(13-19)34-18-32-27-14-20(2)25(21-8-5-4-6-9-21)16-26(27)28(34)29(35)33(3)17-23-10-7-11-31-23/h4-6,8-9,12-16,18,23,28,31H,7,10-11,17H2,1-3H3/t23-,28?/m0/s1
InChIKeyVLPMLDCFXQVPFM-UHFKCPIBSA-N
XLogP6.06
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.05
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(3-chloro-5-methylphenyl)-N,7-dimethyl-6-phenyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-methylphenyl)-N,7-dimethyl-6-phenyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide?
The IUPAC name of 3-(3-chloro-5-methylphenyl)-N,7-dimethyl-6-phenyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide (CID 140762530) is 3-(3-chloro-5-methylphenyl)-N,7-dimethyl-6-phenyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide.
What is the SMILES notation for 3-(3-chloro-5-methylphenyl)-N,7-dimethyl-6-phenyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide?
The canonical SMILES for 3-(3-chloro-5-methylphenyl)-N,7-dimethyl-6-phenyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide is Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4ccccc4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1.
What is the InChIKey of 3-(3-chloro-5-methylphenyl)-N,7-dimethyl-6-phenyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide?
The InChIKey is VLPMLDCFXQVPFM-UHFKCPIBSA-N. The full InChI is InChI=1S/C29H31ClN4O/c1-19-12-22(30)15-24(13-19)34-18-32-27-14-20(2)25(21-8-5-4-6-9-21)16-26(27)28(34)29(35)33(3)17-23-10-7-11-31-23/h4-6,8-9,12-16,18,23,28,31H,7,10-11,17H2,1-3H3/t23-,28?/m0/s1.
What are the key properties of 3-(3-chloro-5-methylphenyl)-N,7-dimethyl-6-phenyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide?
3-(3-chloro-5-methylphenyl)-N,7-dimethyl-6-phenyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide has a molecular weight of 487.05 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5-methylphenyl)-N,7-dimethyl-6-phenyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide is sourced from PubChem (CID 140762530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).