2-[(4-cyclohexylbenzoyl)amino]-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide

C33H39N3O4 — CID 22004573

About 2-[(4-cyclohexylbenzoyl)amino]-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide

2-[(4-cyclohexylbenzoyl)amino]-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide (PubChem CID 22004573) has the molecular formula C33H39N3O4 and a molecular weight of 541.69 g/mol. Its IUPAC name is 2-[(4-cyclohexylbenzoyl)amino]-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: 2-[(4-cyclohexylbenzoyl)amino]-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide
• PubChem CID: 22004573
• Molecular Formula: C33H39N3O4
• Molecular Weight: 541.69 g/mol
• Exact Mass: 541.29
• IUPAC Name: 2-[(4-cyclohexylbenzoyl)amino]-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide
• SMILES: COc1cc2c(cc1OC)CN(CCNC(=O)c1ccccc1NC(=O)c1ccc(C3CCCCC3)cc1)CC2
• InChI: InChI=1S/C33H39N3O4/c1-39-30-20-26-16-18-36(22-27(26)21-31(30)40-2)19-17-34-33(38)28-10-6-7-11-29(28)35-32(37)25-14-12-24(13-15-25)23-8-4-3-5-9-23/h6-7,10-15,20-21,23H,3-5,8-9,16-19,22H2,1-2H3,(H,34,38)(H,35,37)
• InChIKey: FRKRVYQJFNOVNC-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.69
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclohexylbenzoyl)amino]-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide?

The IUPAC name of 2-[(4-cyclohexylbenzoyl)amino]-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide (CID 22004573) is 2-[(4-cyclohexylbenzoyl)amino]-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide.

What is the SMILES notation for 2-[(4-cyclohexylbenzoyl)amino]-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide?

The canonical SMILES for 2-[(4-cyclohexylbenzoyl)amino]-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide is COc1cc2c(cc1OC)CN(CCNC(=O)c1ccccc1NC(=O)c1ccc(C3CCCCC3)cc1)CC2.

What is the InChIKey of 2-[(4-cyclohexylbenzoyl)amino]-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide?

The InChIKey is FRKRVYQJFNOVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O4/c1-39-30-20-26-16-18-36(22-27(26)21-31(30)40-2)19-17-34-33(38)28-10-6-7-11-29(28)35-32(37)25-14-12-24(13-15-25)23-8-4-3-5-9-23/h6-7,10-15,20-21,23H,3-5,8-9,16-19,22H2,1-2H3,(H,34,38)(H,35,37).

What are the key properties of 2-[(4-cyclohexylbenzoyl)amino]-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide?

2-[(4-cyclohexylbenzoyl)amino]-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide has a molecular weight of 541.69 g/mol, XLogP of 5.79, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-cyclohexylbenzoyl)amino]-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide is sourced from PubChem (CID 22004573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).