bis((4R,7S,7aS,12bS)-9-methoxy-3,7-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline);methane;hydrochloride

C40H55ClN2O4 — CID 161156384

About bis((4R,7S,7aS,12bS)-9-methoxy-3,7-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline);methane;hydrochloride

bis((4R,7S,7aS,12bS)-9-methoxy-3,7-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline);methane;hydrochloride (PubChem CID 161156384) has the molecular formula C40H55ClN2O4 and a molecular weight of 663.34 g/mol. Its IUPAC name is bis((4R,7S,7aS,12bS)-9-methoxy-3,7-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline);methane;hydrochloride.

Molecular Properties

• Compound Name: bis((4R,7S,7aS,12bS)-9-methoxy-3,7-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline);methane;hydrochloride
• PubChem CID: 161156384
• Molecular Formula: C40H55ClN2O4
• Molecular Weight: 663.34 g/mol
• Exact Mass: 662.39
• IUPAC Name: bis((4R,7S,7aS,12bS)-9-methoxy-3,7-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline);methane;hydrochloride
• SMILES: C.C.COc1ccc2c3c1O[C@H]1[C@@H](C)C=CC4[C@@H](C2)N(C)CC[C@@]341.COc1ccc2c3c1O[C@H]1[C@@H](C)C=CC4[C@@H](C2)N(C)CC[C@@]341.Cl
• InChI: InChI=1S/2C19H23NO2.2CH4.ClH/c2*1-11-4-6-13-14-10-12-5-7-15(21-3)17-16(12)19(13,18(11)22-17)8-9-20(14)2;;;/h2*4-7,11,13-14,18H,8-10H2,1-3H3;2*1H4;1H/t2*11-,13?,14+,18-,19-;;;/m00.../s1
• InChIKey: XDNALLSPAIKRKR-DYCCGYLHSA-N
• XLogP: 7.25
• TPSA: 43.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.34
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((4R,7S,7aS,12bS)-9-methoxy-3,7-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline);methane;hydrochloride?

The IUPAC name of bis((4R,7S,7aS,12bS)-9-methoxy-3,7-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline);methane;hydrochloride (CID 161156384) is bis((4R,7S,7aS,12bS)-9-methoxy-3,7-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline);methane;hydrochloride.

What is the SMILES notation for bis((4R,7S,7aS,12bS)-9-methoxy-3,7-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline);methane;hydrochloride?

The canonical SMILES for bis((4R,7S,7aS,12bS)-9-methoxy-3,7-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline);methane;hydrochloride is C.C.COc1ccc2c3c1O[C@H]1[C@@H](C)C=CC4[C@@H](C2)N(C)CC[C@@]341.COc1ccc2c3c1O[C@H]1[C@@H](C)C=CC4[C@@H](C2)N(C)CC[C@@]341.Cl.

What is the InChIKey of bis((4R,7S,7aS,12bS)-9-methoxy-3,7-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline);methane;hydrochloride?

The InChIKey is XDNALLSPAIKRKR-DYCCGYLHSA-N. The full InChI is InChI=1S/2C19H23NO2.2CH4.ClH/c2*1-11-4-6-13-14-10-12-5-7-15(21-3)17-16(12)19(13,18(11)22-17)8-9-20(14)2;;;/h2*4-7,11,13-14,18H,8-10H2,1-3H3;2*1H4;1H/t2*11-,13?,14+,18-,19-;;;/m00.../s1.

What are the key properties of bis((4R,7S,7aS,12bS)-9-methoxy-3,7-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline);methane;hydrochloride?

bis((4R,7S,7aS,12bS)-9-methoxy-3,7-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline);methane;hydrochloride has a molecular weight of 663.34 g/mol, XLogP of 7.25, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis((4R,7S,7aS,12bS)-9-methoxy-3,7-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline);methane;hydrochloride is sourced from PubChem (CID 161156384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).