N-[(4R,4aR,7R,7aR,12bS)-9-methoxy-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(cyclohexylmethyl)-8-phenyloctanamide

C41H56N2O4 — CID 57060446

About N-[(4R,4aR,7R,7aR,12bS)-9-methoxy-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(cyclohexylmethyl)-8-phenyloctanamide

N-[(4R,4aR,7R,7aR,12bS)-9-methoxy-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(cyclohexylmethyl)-8-phenyloctanamide (PubChem CID 57060446) has the molecular formula C41H56N2O4 and a molecular weight of 640.91 g/mol. Its IUPAC name is N-[(4R,4aR,7R,7aR,12bS)-9-methoxy-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(cyclohexylmethyl)-8-phenyloctanamide.

Molecular Properties

• Compound Name: N-[(4R,4aR,7R,7aR,12bS)-9-methoxy-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(cyclohexylmethyl)-8-phenyloctanamide
• PubChem CID: 57060446
• Molecular Formula: C41H56N2O4
• Molecular Weight: 640.91 g/mol
• Exact Mass: 640.42
• IUPAC Name: N-[(4R,4aR,7R,7aR,12bS)-9-methoxy-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(cyclohexylmethyl)-8-phenyloctanamide
• SMILES: COc1ccc2c3c1O[C@H]1[C@H](N(CC4CCCCC4)C(=O)CCCCCCCc4ccccc4)CC[C@H]4[C@@H](C2)N(CC(C)=O)CC[C@@]341
• InChI: InChI=1S/C41H56N2O4/c1-29(44)27-42-25-24-41-33-21-22-34(40(41)47-39-36(46-2)23-20-32(38(39)41)26-35(33)42)43(28-31-17-11-7-12-18-31)37(45)19-13-5-3-4-8-14-30-15-9-6-10-16-30/h6,9-10,15-16,20,23,31,33-35,40H,3-5,7-8,11-14,17-19,21-22,24-28H2,1-2H3/t33-,34+,35+,40-,41-/m0/s1
• InChIKey: GCVRFBLZGHPUQP-PBOGIZHLSA-N
• XLogP: 7.68
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.91
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aR,7R,7aR,12bS)-9-methoxy-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(cyclohexylmethyl)-8-phenyloctanamide?

The IUPAC name of N-[(4R,4aR,7R,7aR,12bS)-9-methoxy-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(cyclohexylmethyl)-8-phenyloctanamide (CID 57060446) is N-[(4R,4aR,7R,7aR,12bS)-9-methoxy-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(cyclohexylmethyl)-8-phenyloctanamide.

What is the SMILES notation for N-[(4R,4aR,7R,7aR,12bS)-9-methoxy-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(cyclohexylmethyl)-8-phenyloctanamide?

The canonical SMILES for N-[(4R,4aR,7R,7aR,12bS)-9-methoxy-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(cyclohexylmethyl)-8-phenyloctanamide is COc1ccc2c3c1O[C@H]1[C@H](N(CC4CCCCC4)C(=O)CCCCCCCc4ccccc4)CC[C@H]4[C@@H](C2)N(CC(C)=O)CC[C@@]341.

What is the InChIKey of N-[(4R,4aR,7R,7aR,12bS)-9-methoxy-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(cyclohexylmethyl)-8-phenyloctanamide?

The InChIKey is GCVRFBLZGHPUQP-PBOGIZHLSA-N. The full InChI is InChI=1S/C41H56N2O4/c1-29(44)27-42-25-24-41-33-21-22-34(40(41)47-39-36(46-2)23-20-32(38(39)41)26-35(33)42)43(28-31-17-11-7-12-18-31)37(45)19-13-5-3-4-8-14-30-15-9-6-10-16-30/h6,9-10,15-16,20,23,31,33-35,40H,3-5,7-8,11-14,17-19,21-22,24-28H2,1-2H3/t33-,34+,35+,40-,41-/m0/s1.

What are the key properties of N-[(4R,4aR,7R,7aR,12bS)-9-methoxy-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(cyclohexylmethyl)-8-phenyloctanamide?

N-[(4R,4aR,7R,7aR,12bS)-9-methoxy-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(cyclohexylmethyl)-8-phenyloctanamide has a molecular weight of 640.91 g/mol, XLogP of 7.68, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R,4aR,7R,7aR,12bS)-9-methoxy-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(cyclohexylmethyl)-8-phenyloctanamide is sourced from PubChem (CID 57060446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).