N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-6-oxo-6-phenylhexanamide

C34H42N2O5 — CID 18393786

About N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-6-oxo-6-phenylhexanamide

N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-6-oxo-6-phenylhexanamide (PubChem CID 18393786) has the molecular formula C34H42N2O5 and a molecular weight of 558.72 g/mol. Its IUPAC name is N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-6-oxo-6-phenylhexanamide.

Molecular Properties

• Compound Name: N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-6-oxo-6-phenylhexanamide
• PubChem CID: 18393786
• Molecular Formula: C34H42N2O5
• Molecular Weight: 558.72 g/mol
• Exact Mass: 558.31
• IUPAC Name: N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-6-oxo-6-phenylhexanamide
• SMILES: COc1cc(O)c2c3c1O[C@H]1[C@H](N(C)C(=O)CCCCC(=O)c4ccccc4)CC[C@H]4[C@@H](C2)N(CC2CC2)CC[C@@]341
• InChI: InChI=1S/C34H42N2O5/c1-35(30(39)11-7-6-10-27(37)22-8-4-3-5-9-22)25-15-14-24-26-18-23-28(38)19-29(40-2)32-31(23)34(24,33(25)41-32)16-17-36(26)20-21-12-13-21/h3-5,8-9,19,21,24-26,33,38H,6-7,10-18,20H2,1-2H3/t24-,25+,26+,33-,34-/m0/s1
• InChIKey: QWMKPQBJQGNBDJ-YKPQFQOKSA-N
• XLogP: 5.12
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.72
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-6-oxo-6-phenylhexanamide?

The IUPAC name of N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-6-oxo-6-phenylhexanamide (CID 18393786) is N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-6-oxo-6-phenylhexanamide.

What is the SMILES notation for N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-6-oxo-6-phenylhexanamide?

The canonical SMILES for N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-6-oxo-6-phenylhexanamide is COc1cc(O)c2c3c1O[C@H]1[C@H](N(C)C(=O)CCCCC(=O)c4ccccc4)CC[C@H]4[C@@H](C2)N(CC2CC2)CC[C@@]341.

What is the InChIKey of N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-6-oxo-6-phenylhexanamide?

The InChIKey is QWMKPQBJQGNBDJ-YKPQFQOKSA-N. The full InChI is InChI=1S/C34H42N2O5/c1-35(30(39)11-7-6-10-27(37)22-8-4-3-5-9-22)25-15-14-24-26-18-23-28(38)19-29(40-2)32-31(23)34(24,33(25)41-32)16-17-36(26)20-21-12-13-21/h3-5,8-9,19,21,24-26,33,38H,6-7,10-18,20H2,1-2H3/t24-,25+,26+,33-,34-/m0/s1.

What are the key properties of N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-6-oxo-6-phenylhexanamide?

N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-6-oxo-6-phenylhexanamide has a molecular weight of 558.72 g/mol, XLogP of 5.12, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-6-oxo-6-phenylhexanamide is sourced from PubChem (CID 18393786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).