2-[[(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]-(6-phenylhexyl)amino]-1-phenylethanone

C41H50N2O4 — CID 70267480

About 2-[[(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]-(6-phenylhexyl)amino]-1-phenylethanone

2-[[(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]-(6-phenylhexyl)amino]-1-phenylethanone (PubChem CID 70267480) has the molecular formula C41H50N2O4 and a molecular weight of 634.86 g/mol. Its IUPAC name is 2-[[(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]-(6-phenylhexyl)amino]-1-phenylethanone.

Molecular Properties

• Compound Name: 2-[[(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]-(6-phenylhexyl)amino]-1-phenylethanone
• PubChem CID: 70267480
• Molecular Formula: C41H50N2O4
• Molecular Weight: 634.86 g/mol
• Exact Mass: 634.38
• IUPAC Name: 2-[[(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]-(6-phenylhexyl)amino]-1-phenylethanone
• SMILES: COc1cc(O)c2c3c1O[C@H]1[C@@H](N(CCCCCCc4ccccc4)CC(=O)c4ccccc4)CC[C@H]4[C@@H](C2)N(CC2CC2)CC[C@@]341
• InChI: InChI=1S/C41H50N2O4/c1-46-37-25-35(44)31-24-34-32-19-20-33(40-41(32,38(31)39(37)47-40)21-23-43(34)26-29-17-18-29)42(27-36(45)30-15-9-5-10-16-30)22-11-3-2-6-12-28-13-7-4-8-14-28/h4-5,7-10,13-16,25,29,32-34,40,44H,2-3,6,11-12,17-24,26-27H2,1H3/t32-,33-,34+,40-,41-/m0/s1
• InChIKey: MZIMYXLBCPGYHX-SXPJADNHSA-N
• XLogP: 7.21
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.86
LogP ≤ 5	7.21
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 2-[[(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]-(6-phenylhexyl)amino]-1-phenylethanone?

The IUPAC name of 2-[[(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]-(6-phenylhexyl)amino]-1-phenylethanone (CID 70267480) is 2-[[(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]-(6-phenylhexyl)amino]-1-phenylethanone.

What is the SMILES notation for 2-[[(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]-(6-phenylhexyl)amino]-1-phenylethanone?

The canonical SMILES for 2-[[(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]-(6-phenylhexyl)amino]-1-phenylethanone is COc1cc(O)c2c3c1O[C@H]1[C@@H](N(CCCCCCc4ccccc4)CC(=O)c4ccccc4)CC[C@H]4[C@@H](C2)N(CC2CC2)CC[C@@]341.

What is the InChIKey of 2-[[(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]-(6-phenylhexyl)amino]-1-phenylethanone?

The InChIKey is MZIMYXLBCPGYHX-SXPJADNHSA-N. The full InChI is InChI=1S/C41H50N2O4/c1-46-37-25-35(44)31-24-34-32-19-20-33(40-41(32,38(31)39(37)47-40)21-23-43(34)26-29-17-18-29)42(27-36(45)30-15-9-5-10-16-30)22-11-3-2-6-12-28-13-7-4-8-14-28/h4-5,7-10,13-16,25,29,32-34,40,44H,2-3,6,11-12,17-24,26-27H2,1H3/t32-,33-,34+,40-,41-/m0/s1.

What are the key properties of 2-[[(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]-(6-phenylhexyl)amino]-1-phenylethanone?

2-[[(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]-(6-phenylhexyl)amino]-1-phenylethanone has a molecular weight of 634.86 g/mol, XLogP of 7.21, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(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]-(6-phenylhexyl)amino]-1-phenylethanone is sourced from PubChem (CID 70267480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).