3-[2-(4-methylcyclohexanecarbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid

C35H38N2O4 — CID 130448796

About 3-[2-(4-methylcyclohexanecarbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid

3-[2-(4-methylcyclohexanecarbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid (PubChem CID 130448796) has the molecular formula C35H38N2O4 and a molecular weight of 550.70 g/mol. Its IUPAC name is 3-[2-(4-methylcyclohexanecarbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[2-(4-methylcyclohexanecarbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
• PubChem CID: 130448796
• Molecular Formula: C35H38N2O4
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.28
• IUPAC Name: 3-[2-(4-methylcyclohexanecarbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
• SMILES: CC1CCC(C(=O)N2CCc3c(-c4cccc(C(=O)O)c4)ccc(CNC(=O)C4CC4c4ccccc4)c3C2)CC1
• InChI: InChI=1S/C35H38N2O4/c1-22-10-12-24(13-11-22)34(39)37-17-16-29-28(25-8-5-9-26(18-25)35(40)41)15-14-27(32(29)21-37)20-36-33(38)31-19-30(31)23-6-3-2-4-7-23/h2-9,14-15,18,22,24,30-31H,10-13,16-17,19-21H2,1H3,(H,36,38)(H,40,41)
• InChIKey: UNXNQPMECRVTPJ-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylcyclohexanecarbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid?

The IUPAC name of 3-[2-(4-methylcyclohexanecarbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid (CID 130448796) is 3-[2-(4-methylcyclohexanecarbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid.

What is the SMILES notation for 3-[2-(4-methylcyclohexanecarbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid?

The canonical SMILES for 3-[2-(4-methylcyclohexanecarbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid is CC1CCC(C(=O)N2CCc3c(-c4cccc(C(=O)O)c4)ccc(CNC(=O)C4CC4c4ccccc4)c3C2)CC1.

What is the InChIKey of 3-[2-(4-methylcyclohexanecarbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid?

The InChIKey is UNXNQPMECRVTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O4/c1-22-10-12-24(13-11-22)34(39)37-17-16-29-28(25-8-5-9-26(18-25)35(40)41)15-14-27(32(29)21-37)20-36-33(38)31-19-30(31)23-6-3-2-4-7-23/h2-9,14-15,18,22,24,30-31H,10-13,16-17,19-21H2,1H3,(H,36,38)(H,40,41).

What are the key properties of 3-[2-(4-methylcyclohexanecarbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid?

3-[2-(4-methylcyclohexanecarbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid has a molecular weight of 550.70 g/mol, XLogP of 6.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-methylcyclohexanecarbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid is sourced from PubChem (CID 130448796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).