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]-6-oxo-6-phenyl-N-(4-phenylbutyl)hexanamide

C43H52N2O5 — CID 18393756

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]-6-oxo-6-phenyl-N-(4-phenylbutyl)hexanamide

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]-6-oxo-6-phenyl-N-(4-phenylbutyl)hexanamide (PubChem CID 18393756) has the molecular formula C43H52N2O5 and a molecular weight of 676.90 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]-6-oxo-6-phenyl-N-(4-phenylbutyl)hexanamide.

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]-6-oxo-6-phenyl-N-(4-phenylbutyl)hexanamide
• PubChem CID: 18393756
• Molecular Formula: C43H52N2O5
• Molecular Weight: 676.90 g/mol
• Exact Mass: 676.39
• 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]-6-oxo-6-phenyl-N-(4-phenylbutyl)hexanamide
• SMILES: COc1cc(O)c2c3c1O[C@H]1[C@H](N(CCCCc4ccccc4)C(=O)CCCCC(=O)c4ccccc4)CC[C@H]4[C@@H](C2)N(CC2CC2)CC[C@@]341
• InChI: InChI=1S/C43H52N2O5/c1-49-38-27-37(47)32-26-35-33-21-22-34(42-43(33,40(32)41(38)50-42)23-25-44(35)28-30-19-20-30)45(24-11-10-14-29-12-4-2-5-13-29)39(48)18-9-8-17-36(46)31-15-6-3-7-16-31/h2-7,12-13,15-16,27,30,33-35,42,47H,8-11,14,17-26,28H2,1H3/t33-,34+,35+,42-,43-/m0/s1
• InChIKey: UEALRHNHUHRYNR-WHIYXQCYSA-N
• XLogP: 7.51
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.90
LogP ≤ 5	7.51
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]-6-oxo-6-phenyl-N-(4-phenylbutyl)hexanamide?

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]-6-oxo-6-phenyl-N-(4-phenylbutyl)hexanamide (CID 18393756) 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]-6-oxo-6-phenyl-N-(4-phenylbutyl)hexanamide.

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]-6-oxo-6-phenyl-N-(4-phenylbutyl)hexanamide?

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]-6-oxo-6-phenyl-N-(4-phenylbutyl)hexanamide is COc1cc(O)c2c3c1O[C@H]1[C@H](N(CCCCc4ccccc4)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]-6-oxo-6-phenyl-N-(4-phenylbutyl)hexanamide?

The InChIKey is UEALRHNHUHRYNR-WHIYXQCYSA-N. The full InChI is InChI=1S/C43H52N2O5/c1-49-38-27-37(47)32-26-35-33-21-22-34(42-43(33,40(32)41(38)50-42)23-25-44(35)28-30-19-20-30)45(24-11-10-14-29-12-4-2-5-13-29)39(48)18-9-8-17-36(46)31-15-6-3-7-16-31/h2-7,12-13,15-16,27,30,33-35,42,47H,8-11,14,17-26,28H2,1H3/t33-,34+,35+,42-,43-/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]-6-oxo-6-phenyl-N-(4-phenylbutyl)hexanamide?

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]-6-oxo-6-phenyl-N-(4-phenylbutyl)hexanamide has a molecular weight of 676.90 g/mol, XLogP of 7.51, 15 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]-6-oxo-6-phenyl-N-(4-phenylbutyl)hexanamide is sourced from PubChem (CID 18393756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).