6-methoxy-N,2-dimethyl-N-[4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]quinoline-8-carboxamide

C29H32N4O3 — CID 67247731

About 6-methoxy-N,2-dimethyl-N-[4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]quinoline-8-carboxamide

6-methoxy-N,2-dimethyl-N-[4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]quinoline-8-carboxamide (PubChem CID 67247731) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is 6-methoxy-N,2-dimethyl-N-[4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: 6-methoxy-N,2-dimethyl-N-[4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]quinoline-8-carboxamide
• PubChem CID: 67247731
• Molecular Formula: C29H32N4O3
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.25
• IUPAC Name: 6-methoxy-N,2-dimethyl-N-[4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]quinoline-8-carboxamide
• SMILES: COc1cc(C(=O)N(C)C(CCNC(=O)c2cccn2C)Cc2ccccc2)c2nc(C)ccc2c1
• InChI: InChI=1S/C29H32N4O3/c1-20-12-13-22-18-24(36-4)19-25(27(22)31-20)29(35)33(3)23(17-21-9-6-5-7-10-21)14-15-30-28(34)26-11-8-16-32(26)2/h5-13,16,18-19,23H,14-15,17H2,1-4H3,(H,30,34)
• InChIKey: PTKCLLOGFMBHGH-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N,2-dimethyl-N-[4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]quinoline-8-carboxamide?

The IUPAC name of 6-methoxy-N,2-dimethyl-N-[4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]quinoline-8-carboxamide (CID 67247731) is 6-methoxy-N,2-dimethyl-N-[4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]quinoline-8-carboxamide.

What is the SMILES notation for 6-methoxy-N,2-dimethyl-N-[4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]quinoline-8-carboxamide?

The canonical SMILES for 6-methoxy-N,2-dimethyl-N-[4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]quinoline-8-carboxamide is COc1cc(C(=O)N(C)C(CCNC(=O)c2cccn2C)Cc2ccccc2)c2nc(C)ccc2c1.

What is the InChIKey of 6-methoxy-N,2-dimethyl-N-[4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]quinoline-8-carboxamide?

The InChIKey is PTKCLLOGFMBHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3/c1-20-12-13-22-18-24(36-4)19-25(27(22)31-20)29(35)33(3)23(17-21-9-6-5-7-10-21)14-15-30-28(34)26-11-8-16-32(26)2/h5-13,16,18-19,23H,14-15,17H2,1-4H3,(H,30,34).

What are the key properties of 6-methoxy-N,2-dimethyl-N-[4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]quinoline-8-carboxamide?

6-methoxy-N,2-dimethyl-N-[4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]quinoline-8-carboxamide has a molecular weight of 484.60 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-N,2-dimethyl-N-[4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]quinoline-8-carboxamide is sourced from PubChem (CID 67247731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).