(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-[2-methylpropyl(6-phenylhexyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-ol

C37H52N2O3 — CID 70267493

About (4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-[2-methylpropyl(6-phenylhexyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-ol

(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-[2-methylpropyl(6-phenylhexyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-ol (PubChem CID 70267493) has the molecular formula C37H52N2O3 and a molecular weight of 572.83 g/mol. Its IUPAC name is (4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-[2-methylpropyl(6-phenylhexyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-ol.

Molecular Properties

• Compound Name: (4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-[2-methylpropyl(6-phenylhexyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-ol
• PubChem CID: 70267493
• Molecular Formula: C37H52N2O3
• Molecular Weight: 572.83 g/mol
• Exact Mass: 572.40
• IUPAC Name: (4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-[2-methylpropyl(6-phenylhexyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-ol
• SMILES: COc1cc(O)c2c3c1O[C@H]1[C@@H](N(CCCCCCc4ccccc4)CC(C)C)CC[C@H]4[C@@H](C2)N(CC2CC2)CC[C@@]341
• InChI: InChI=1S/C37H52N2O3/c1-25(2)23-38(19-10-5-4-7-11-26-12-8-6-9-13-26)30-17-16-29-31-21-28-32(40)22-33(41-3)35-34(28)37(29,36(30)42-35)18-20-39(31)24-27-14-15-27/h6,8-9,12-13,22,25,27,29-31,36,40H,4-5,7,10-11,14-21,23-24H2,1-3H3/t29-,30-,31+,36-,37-/m0/s1
• InChIKey: MXDRFHYJXPULDP-RQTCIDQWSA-N
• XLogP: 6.98
• TPSA: 45.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.83
LogP ≤ 5	6.98
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 (4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-[2-methylpropyl(6-phenylhexyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-ol?

The IUPAC name of (4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-[2-methylpropyl(6-phenylhexyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-ol (CID 70267493) is (4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-[2-methylpropyl(6-phenylhexyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-ol.

What is the SMILES notation for (4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-[2-methylpropyl(6-phenylhexyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-ol?

The canonical SMILES for (4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-[2-methylpropyl(6-phenylhexyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-ol is COc1cc(O)c2c3c1O[C@H]1[C@@H](N(CCCCCCc4ccccc4)CC(C)C)CC[C@H]4[C@@H](C2)N(CC2CC2)CC[C@@]341.

What is the InChIKey of (4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-[2-methylpropyl(6-phenylhexyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-ol?

The InChIKey is MXDRFHYJXPULDP-RQTCIDQWSA-N. The full InChI is InChI=1S/C37H52N2O3/c1-25(2)23-38(19-10-5-4-7-11-26-12-8-6-9-13-26)30-17-16-29-31-21-28-32(40)22-33(41-3)35-34(28)37(29,36(30)42-35)18-20-39(31)24-27-14-15-27/h6,8-9,12-13,22,25,27,29-31,36,40H,4-5,7,10-11,14-21,23-24H2,1-3H3/t29-,30-,31+,36-,37-/m0/s1.

What are the key properties of (4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-[2-methylpropyl(6-phenylhexyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-ol?

(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-[2-methylpropyl(6-phenylhexyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-ol has a molecular weight of 572.83 g/mol, XLogP of 6.98, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-[2-methylpropyl(6-phenylhexyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-ol is sourced from PubChem (CID 70267493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).