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

C30H32ClN5O2 — CID 140762493

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

6-(3-carbamoylphenyl)-3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide (PubChem CID 140762493) has the molecular formula C30H32ClN5O2 and a molecular weight of 530.07 g/mol. Its IUPAC name is 6-(3-carbamoylphenyl)-3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide.

Molecular Properties

• Compound Name: 6-(3-carbamoylphenyl)-3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide
• PubChem CID: 140762493
• Molecular Formula: C30H32ClN5O2
• Molecular Weight: 530.07 g/mol
• Exact Mass: 529.22
• IUPAC Name: 6-(3-carbamoylphenyl)-3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide
• SMILES: Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cccc(C(N)=O)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
• InChI: InChI=1S/C30H32ClN5O2/c1-18-10-22(31)14-24(11-18)36-17-34-27-12-19(2)25(20-6-4-7-21(13-20)29(32)37)15-26(27)28(36)30(38)35(3)16-23-8-5-9-33-23/h4,6-7,10-15,17,23,28,33H,5,8-9,16H2,1-3H3,(H2,32,37)/t23-,28?/m0/s1
• InChIKey: IMJIVOZQFAVHQD-UHFKCPIBSA-N
• XLogP: 5.15
• TPSA: 91.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.07
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-(3-carbamoylphenyl)-3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide?

The IUPAC name of 6-(3-carbamoylphenyl)-3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide (CID 140762493) is 6-(3-carbamoylphenyl)-3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide.

What is the SMILES notation for 6-(3-carbamoylphenyl)-3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide?

The canonical SMILES for 6-(3-carbamoylphenyl)-3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide is Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cccc(C(N)=O)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1.

What is the InChIKey of 6-(3-carbamoylphenyl)-3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide?

The InChIKey is IMJIVOZQFAVHQD-UHFKCPIBSA-N. The full InChI is InChI=1S/C30H32ClN5O2/c1-18-10-22(31)14-24(11-18)36-17-34-27-12-19(2)25(20-6-4-7-21(13-20)29(32)37)15-26(27)28(36)30(38)35(3)16-23-8-5-9-33-23/h4,6-7,10-15,17,23,28,33H,5,8-9,16H2,1-3H3,(H2,32,37)/t23-,28?/m0/s1.

What are the key properties of 6-(3-carbamoylphenyl)-3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide?

6-(3-carbamoylphenyl)-3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide has a molecular weight of 530.07 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-carbamoylphenyl)-3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide is sourced from PubChem (CID 140762493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).