2-(2-methylphenyl)-N-[[3-[[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]methyl]phenyl]methyl]quinoline-4-carboxamide

C42H34N4O2 — CID 5107909

About 2-(2-methylphenyl)-N-[[3-[[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]methyl]phenyl]methyl]quinoline-4-carboxamide

2-(2-methylphenyl)-N-[[3-[[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]methyl]phenyl]methyl]quinoline-4-carboxamide (PubChem CID 5107909) has the molecular formula C42H34N4O2 and a molecular weight of 626.76 g/mol. Its IUPAC name is 2-(2-methylphenyl)-N-[[3-[[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]methyl]phenyl]methyl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 2-(2-methylphenyl)-N-[[3-[[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]methyl]phenyl]methyl]quinoline-4-carboxamide
• PubChem CID: 5107909
• Molecular Formula: C42H34N4O2
• Molecular Weight: 626.76 g/mol
• Exact Mass: 626.27
• IUPAC Name: 2-(2-methylphenyl)-N-[[3-[[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]methyl]phenyl]methyl]quinoline-4-carboxamide
• SMILES: Cc1ccccc1-c1cc(C(=O)NCc2cccc(CNC(=O)c3cc(-c4ccccc4C)nc4ccccc34)c2)c2ccccc2n1
• InChI: InChI=1S/C42H34N4O2/c1-27-12-3-5-16-31(27)39-23-35(33-18-7-9-20-37(33)45-39)41(47)43-25-29-14-11-15-30(22-29)26-44-42(48)36-24-40(32-17-6-4-13-28(32)2)46-38-21-10-8-19-34(36)38/h3-24H,25-26H2,1-2H3,(H,43,47)(H,44,48)
• InChIKey: FICGWBYQIBCMJW-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.76
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-N-[[3-[[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]methyl]phenyl]methyl]quinoline-4-carboxamide?

The IUPAC name of 2-(2-methylphenyl)-N-[[3-[[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]methyl]phenyl]methyl]quinoline-4-carboxamide (CID 5107909) is 2-(2-methylphenyl)-N-[[3-[[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]methyl]phenyl]methyl]quinoline-4-carboxamide.

What is the SMILES notation for 2-(2-methylphenyl)-N-[[3-[[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]methyl]phenyl]methyl]quinoline-4-carboxamide?

The canonical SMILES for 2-(2-methylphenyl)-N-[[3-[[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]methyl]phenyl]methyl]quinoline-4-carboxamide is Cc1ccccc1-c1cc(C(=O)NCc2cccc(CNC(=O)c3cc(-c4ccccc4C)nc4ccccc34)c2)c2ccccc2n1.

What is the InChIKey of 2-(2-methylphenyl)-N-[[3-[[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]methyl]phenyl]methyl]quinoline-4-carboxamide?

The InChIKey is FICGWBYQIBCMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N4O2/c1-27-12-3-5-16-31(27)39-23-35(33-18-7-9-20-37(33)45-39)41(47)43-25-29-14-11-15-30(22-29)26-44-42(48)36-24-40(32-17-6-4-13-28(32)2)46-38-21-10-8-19-34(36)38/h3-24H,25-26H2,1-2H3,(H,43,47)(H,44,48).

What are the key properties of 2-(2-methylphenyl)-N-[[3-[[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]methyl]phenyl]methyl]quinoline-4-carboxamide?

2-(2-methylphenyl)-N-[[3-[[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]methyl]phenyl]methyl]quinoline-4-carboxamide has a molecular weight of 626.76 g/mol, XLogP of 8.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methylphenyl)-N-[[3-[[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]methyl]phenyl]methyl]quinoline-4-carboxamide is sourced from PubChem (CID 5107909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).