2-[[(4R,4aR,7R,7aR,12bS)-9-methoxy-7-[4-phenylbutyl(6-phenylhexyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropan-1-ol

C43H56N2O3 — CID 57122132

About 2-[[(4R,4aR,7R,7aR,12bS)-9-methoxy-7-[4-phenylbutyl(6-phenylhexyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropan-1-ol

2-[[(4R,4aR,7R,7aR,12bS)-9-methoxy-7-[4-phenylbutyl(6-phenylhexyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropan-1-ol (PubChem CID 57122132) has the molecular formula C43H56N2O3 and a molecular weight of 648.93 g/mol. Its IUPAC name is 2-[[(4R,4aR,7R,7aR,12bS)-9-methoxy-7-[4-phenylbutyl(6-phenylhexyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropan-1-ol.

Molecular Properties

• Compound Name: 2-[[(4R,4aR,7R,7aR,12bS)-9-methoxy-7-[4-phenylbutyl(6-phenylhexyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropan-1-ol
• PubChem CID: 57122132
• Molecular Formula: C43H56N2O3
• Molecular Weight: 648.93 g/mol
• Exact Mass: 648.43
• IUPAC Name: 2-[[(4R,4aR,7R,7aR,12bS)-9-methoxy-7-[4-phenylbutyl(6-phenylhexyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropan-1-ol
• SMILES: COc1ccc2c3c1O[C@H]1[C@H](N(CCCCCCc4ccccc4)CCCCc4ccccc4)CC[C@H]4[C@@H](C2)N(CC2CC2O)CC[C@@]341
• InChI: InChI=1S/C43H56N2O3/c1-47-39-23-20-33-28-37-35-21-22-36(42-43(35,40(33)41(39)48-42)24-27-45(37)30-34-29-38(34)46)44(26-13-11-19-32-17-9-5-10-18-32)25-12-3-2-6-14-31-15-7-4-8-16-31/h4-5,7-10,15-18,20,23,34-38,42,46H,2-3,6,11-14,19,21-22,24-30H2,1H3/t34?,35-,36+,37+,38?,42-,43-/m0/s1
• InChIKey: SIJZISBTIWYBMX-OMYPSSITSA-N
• XLogP: 7.61
• TPSA: 45.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.93
LogP ≤ 5	7.61
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 2-[[(4R,4aR,7R,7aR,12bS)-9-methoxy-7-[4-phenylbutyl(6-phenylhexyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropan-1-ol?

The IUPAC name of 2-[[(4R,4aR,7R,7aR,12bS)-9-methoxy-7-[4-phenylbutyl(6-phenylhexyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropan-1-ol (CID 57122132) is 2-[[(4R,4aR,7R,7aR,12bS)-9-methoxy-7-[4-phenylbutyl(6-phenylhexyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropan-1-ol.

What is the SMILES notation for 2-[[(4R,4aR,7R,7aR,12bS)-9-methoxy-7-[4-phenylbutyl(6-phenylhexyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropan-1-ol?

The canonical SMILES for 2-[[(4R,4aR,7R,7aR,12bS)-9-methoxy-7-[4-phenylbutyl(6-phenylhexyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropan-1-ol is COc1ccc2c3c1O[C@H]1[C@H](N(CCCCCCc4ccccc4)CCCCc4ccccc4)CC[C@H]4[C@@H](C2)N(CC2CC2O)CC[C@@]341.

What is the InChIKey of 2-[[(4R,4aR,7R,7aR,12bS)-9-methoxy-7-[4-phenylbutyl(6-phenylhexyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropan-1-ol?

The InChIKey is SIJZISBTIWYBMX-OMYPSSITSA-N. The full InChI is InChI=1S/C43H56N2O3/c1-47-39-23-20-33-28-37-35-21-22-36(42-43(35,40(33)41(39)48-42)24-27-45(37)30-34-29-38(34)46)44(26-13-11-19-32-17-9-5-10-18-32)25-12-3-2-6-14-31-15-7-4-8-16-31/h4-5,7-10,15-18,20,23,34-38,42,46H,2-3,6,11-14,19,21-22,24-30H2,1H3/t34?,35-,36+,37+,38?,42-,43-/m0/s1.

What are the key properties of 2-[[(4R,4aR,7R,7aR,12bS)-9-methoxy-7-[4-phenylbutyl(6-phenylhexyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropan-1-ol?

2-[[(4R,4aR,7R,7aR,12bS)-9-methoxy-7-[4-phenylbutyl(6-phenylhexyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropan-1-ol has a molecular weight of 648.93 g/mol, XLogP of 7.61, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4R,4aR,7R,7aR,12bS)-9-methoxy-7-[4-phenylbutyl(6-phenylhexyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropan-1-ol is sourced from PubChem (CID 57122132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).