N-[(4R,4aR,7S,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]-5-cyclohexyl-N-(3-phenylpropyl)pentanamide

C41H56N2O4 — CID 18393702

About N-[(4R,4aR,7S,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]-5-cyclohexyl-N-(3-phenylpropyl)pentanamide

N-[(4R,4aR,7S,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]-5-cyclohexyl-N-(3-phenylpropyl)pentanamide (PubChem CID 18393702) has the molecular formula C41H56N2O4 and a molecular weight of 640.91 g/mol. Its IUPAC name is N-[(4R,4aR,7S,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]-5-cyclohexyl-N-(3-phenylpropyl)pentanamide.

Molecular Properties

• Compound Name: N-[(4R,4aR,7S,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]-5-cyclohexyl-N-(3-phenylpropyl)pentanamide
• PubChem CID: 18393702
• Molecular Formula: C41H56N2O4
• Molecular Weight: 640.91 g/mol
• Exact Mass: 640.42
• IUPAC Name: N-[(4R,4aR,7S,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]-5-cyclohexyl-N-(3-phenylpropyl)pentanamide
• SMILES: COc1cc(O)c2c3c1O[C@H]1[C@@H](N(CCCc4ccccc4)C(=O)CCCCC4CCCCC4)CC[C@H]4[C@@H](C2)N(CC2CC2)CC[C@@]341
• InChI: InChI=1S/C41H56N2O4/c1-46-36-26-35(44)31-25-34-32-20-21-33(40-41(32,38(31)39(36)47-40)22-24-42(34)27-30-18-19-30)43(23-10-16-29-13-6-3-7-14-29)37(45)17-9-8-15-28-11-4-2-5-12-28/h3,6-7,13-14,26,28,30,32-34,40,44H,2,4-5,8-12,15-25,27H2,1H3/t32-,33-,34+,40-,41-/m0/s1
• InChIKey: ZFWYJSNPHLTWSE-SXPJADNHSA-N
• XLogP: 7.82
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.91
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	1
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,7S,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]-5-cyclohexyl-N-(3-phenylpropyl)pentanamide?

The IUPAC name of N-[(4R,4aR,7S,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]-5-cyclohexyl-N-(3-phenylpropyl)pentanamide (CID 18393702) is N-[(4R,4aR,7S,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]-5-cyclohexyl-N-(3-phenylpropyl)pentanamide.

What is the SMILES notation for N-[(4R,4aR,7S,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]-5-cyclohexyl-N-(3-phenylpropyl)pentanamide?

The canonical SMILES for N-[(4R,4aR,7S,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]-5-cyclohexyl-N-(3-phenylpropyl)pentanamide is COc1cc(O)c2c3c1O[C@H]1[C@@H](N(CCCc4ccccc4)C(=O)CCCCC4CCCCC4)CC[C@H]4[C@@H](C2)N(CC2CC2)CC[C@@]341.

What is the InChIKey of N-[(4R,4aR,7S,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]-5-cyclohexyl-N-(3-phenylpropyl)pentanamide?

The InChIKey is ZFWYJSNPHLTWSE-SXPJADNHSA-N. The full InChI is InChI=1S/C41H56N2O4/c1-46-36-26-35(44)31-25-34-32-20-21-33(40-41(32,38(31)39(36)47-40)22-24-42(34)27-30-18-19-30)43(23-10-16-29-13-6-3-7-14-29)37(45)17-9-8-15-28-11-4-2-5-12-28/h3,6-7,13-14,26,28,30,32-34,40,44H,2,4-5,8-12,15-25,27H2,1H3/t32-,33-,34+,40-,41-/m0/s1.

What are the key properties of N-[(4R,4aR,7S,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]-5-cyclohexyl-N-(3-phenylpropyl)pentanamide?

N-[(4R,4aR,7S,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]-5-cyclohexyl-N-(3-phenylpropyl)pentanamide has a molecular weight of 640.91 g/mol, XLogP of 7.82, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R,4aR,7S,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]-5-cyclohexyl-N-(3-phenylpropyl)pentanamide is sourced from PubChem (CID 18393702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).