N-[(4R,4aR,7S,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]-11-phenyl-N-(3-phenylpropyl)undecanamide

C46H60N2O4 — CID 57079331

About N-[(4R,4aR,7S,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]-11-phenyl-N-(3-phenylpropyl)undecanamide

N-[(4R,4aR,7S,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]-11-phenyl-N-(3-phenylpropyl)undecanamide (PubChem CID 57079331) has the molecular formula C46H60N2O4 and a molecular weight of 705.00 g/mol. Its IUPAC name is N-[(4R,4aR,7S,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]-11-phenyl-N-(3-phenylpropyl)undecanamide.

Molecular Properties

• Compound Name: N-[(4R,4aR,7S,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]-11-phenyl-N-(3-phenylpropyl)undecanamide
• PubChem CID: 57079331
• Molecular Formula: C46H60N2O4
• Molecular Weight: 705.00 g/mol
• Exact Mass: 704.46
• IUPAC Name: N-[(4R,4aR,7S,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]-11-phenyl-N-(3-phenylpropyl)undecanamide
• SMILES: COc1ccc2c3c1O[C@H]1[C@@H](N(CCCc4ccccc4)C(=O)CCCCCCCCCCc4ccccc4)CC[C@H]4[C@@H](C2)N(CC(C)=O)CC[C@@]341
• InChI: InChI=1S/C46H60N2O4/c1-34(49)33-47-31-29-46-38-26-27-39(45(46)52-44-41(51-2)28-25-37(43(44)46)32-40(38)47)48(30-17-23-36-21-14-10-15-22-36)42(50)24-16-8-6-4-3-5-7-11-18-35-19-12-9-13-20-35/h9-10,12-15,19-22,25,28,38-40,45H,3-8,11,16-18,23-24,26-27,29-33H2,1-2H3/t38-,39-,40+,45-,46-/m0/s1
• InChIKey: QCWFUYACORHWCH-YRFQNTKOSA-N
• XLogP: 8.91
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.00
LogP ≤ 5	8.91
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,7S,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]-11-phenyl-N-(3-phenylpropyl)undecanamide?

The IUPAC name of N-[(4R,4aR,7S,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]-11-phenyl-N-(3-phenylpropyl)undecanamide (CID 57079331) is N-[(4R,4aR,7S,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]-11-phenyl-N-(3-phenylpropyl)undecanamide.

What is the SMILES notation for N-[(4R,4aR,7S,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]-11-phenyl-N-(3-phenylpropyl)undecanamide?

The canonical SMILES for N-[(4R,4aR,7S,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]-11-phenyl-N-(3-phenylpropyl)undecanamide is COc1ccc2c3c1O[C@H]1[C@@H](N(CCCc4ccccc4)C(=O)CCCCCCCCCCc4ccccc4)CC[C@H]4[C@@H](C2)N(CC(C)=O)CC[C@@]341.

What is the InChIKey of N-[(4R,4aR,7S,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]-11-phenyl-N-(3-phenylpropyl)undecanamide?

The InChIKey is QCWFUYACORHWCH-YRFQNTKOSA-N. The full InChI is InChI=1S/C46H60N2O4/c1-34(49)33-47-31-29-46-38-26-27-39(45(46)52-44-41(51-2)28-25-37(43(44)46)32-40(38)47)48(30-17-23-36-21-14-10-15-22-36)42(50)24-16-8-6-4-3-5-7-11-18-35-19-12-9-13-20-35/h9-10,12-15,19-22,25,28,38-40,45H,3-8,11,16-18,23-24,26-27,29-33H2,1-2H3/t38-,39-,40+,45-,46-/m0/s1.

What are the key properties of N-[(4R,4aR,7S,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]-11-phenyl-N-(3-phenylpropyl)undecanamide?

N-[(4R,4aR,7S,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]-11-phenyl-N-(3-phenylpropyl)undecanamide has a molecular weight of 705.00 g/mol, XLogP of 8.91, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R,4aR,7S,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]-11-phenyl-N-(3-phenylpropyl)undecanamide is sourced from PubChem (CID 57079331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).