2-(2-methylphenyl)-N-[[(1R,5S)-1,3,3-trimethyl-5-[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]cyclohexyl]methyl]quinoline-4-carboxamide

C44H44N4O2 — CID 40732776

About 2-(2-methylphenyl)-N-[[(1R,5S)-1,3,3-trimethyl-5-[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]cyclohexyl]methyl]quinoline-4-carboxamide

2-(2-methylphenyl)-N-[[(1R,5S)-1,3,3-trimethyl-5-[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]cyclohexyl]methyl]quinoline-4-carboxamide (PubChem CID 40732776) has the molecular formula C44H44N4O2 and a molecular weight of 660.86 g/mol. Its IUPAC name is 2-(2-methylphenyl)-N-[[(1R,5S)-1,3,3-trimethyl-5-[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]cyclohexyl]methyl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 2-(2-methylphenyl)-N-[[(1R,5S)-1,3,3-trimethyl-5-[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]cyclohexyl]methyl]quinoline-4-carboxamide
• PubChem CID: 40732776
• Molecular Formula: C44H44N4O2
• Molecular Weight: 660.86 g/mol
• Exact Mass: 660.35
• IUPAC Name: 2-(2-methylphenyl)-N-[[(1R,5S)-1,3,3-trimethyl-5-[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]cyclohexyl]methyl]quinoline-4-carboxamide
• SMILES: Cc1ccccc1-c1cc(C(=O)NC[C@@]2(C)C[C@@H](NC(=O)c3cc(-c4ccccc4C)nc4ccccc34)CC(C)(C)C2)c2ccccc2n1
• InChI: InChI=1S/C44H44N4O2/c1-28-14-6-8-16-31(28)39-22-35(33-18-10-12-20-37(33)47-39)41(49)45-27-44(5)25-30(24-43(3,4)26-44)46-42(50)36-23-40(32-17-9-7-15-29(32)2)48-38-21-13-11-19-34(36)38/h6-23,30H,24-27H2,1-5H3,(H,45,49)(H,46,50)/t30-,44-/m0/s1
• InChIKey: GHPOLVARGBUCMB-PDWOKFFSSA-N
• XLogP: 9.48
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.86
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-N-[[(1R,5S)-1,3,3-trimethyl-5-[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]cyclohexyl]methyl]quinoline-4-carboxamide?

The IUPAC name of 2-(2-methylphenyl)-N-[[(1R,5S)-1,3,3-trimethyl-5-[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]cyclohexyl]methyl]quinoline-4-carboxamide (CID 40732776) is 2-(2-methylphenyl)-N-[[(1R,5S)-1,3,3-trimethyl-5-[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]cyclohexyl]methyl]quinoline-4-carboxamide.

What is the SMILES notation for 2-(2-methylphenyl)-N-[[(1R,5S)-1,3,3-trimethyl-5-[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]cyclohexyl]methyl]quinoline-4-carboxamide?

The canonical SMILES for 2-(2-methylphenyl)-N-[[(1R,5S)-1,3,3-trimethyl-5-[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]cyclohexyl]methyl]quinoline-4-carboxamide is Cc1ccccc1-c1cc(C(=O)NC[C@@]2(C)C[C@@H](NC(=O)c3cc(-c4ccccc4C)nc4ccccc34)CC(C)(C)C2)c2ccccc2n1.

What is the InChIKey of 2-(2-methylphenyl)-N-[[(1R,5S)-1,3,3-trimethyl-5-[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]cyclohexyl]methyl]quinoline-4-carboxamide?

The InChIKey is GHPOLVARGBUCMB-PDWOKFFSSA-N. The full InChI is InChI=1S/C44H44N4O2/c1-28-14-6-8-16-31(28)39-22-35(33-18-10-12-20-37(33)47-39)41(49)45-27-44(5)25-30(24-43(3,4)26-44)46-42(50)36-23-40(32-17-9-7-15-29(32)2)48-38-21-13-11-19-34(36)38/h6-23,30H,24-27H2,1-5H3,(H,45,49)(H,46,50)/t30-,44-/m0/s1.

What are the key properties of 2-(2-methylphenyl)-N-[[(1R,5S)-1,3,3-trimethyl-5-[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]cyclohexyl]methyl]quinoline-4-carboxamide?

2-(2-methylphenyl)-N-[[(1R,5S)-1,3,3-trimethyl-5-[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]cyclohexyl]methyl]quinoline-4-carboxamide has a molecular weight of 660.86 g/mol, XLogP of 9.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methylphenyl)-N-[[(1R,5S)-1,3,3-trimethyl-5-[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]cyclohexyl]methyl]quinoline-4-carboxamide is sourced from PubChem (CID 40732776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).