[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate;hydrochloride

C31H35Cl3N2O5 — CID 70218016

About [(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate;hydrochloride

[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate;hydrochloride (PubChem CID 70218016) has the molecular formula C31H35Cl3N2O5 and a molecular weight of 621.99 g/mol. Its IUPAC name is [(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate;hydrochloride.

Molecular Properties

• Compound Name: [(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate;hydrochloride
• PubChem CID: 70218016
• Molecular Formula: C31H35Cl3N2O5
• Molecular Weight: 621.99 g/mol
• Exact Mass: 620.16
• IUPAC Name: [(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate;hydrochloride
• SMILES: CC(=O)Oc1cc(O)c2c3c1C[C@@H]1[C@@H]4CC[C@H](N(C)C(=O)Cc5ccc(Cl)c(Cl)c5)[C@H](O2)[C@]34CCN1CC1CC1.Cl
• InChI: InChI=1S/C31H34Cl2N2O5.ClH/c1-16(36)39-26-14-25(37)29-28-19(26)13-24-20-6-8-23(34(2)27(38)12-18-5-7-21(32)22(33)11-18)30(40-29)31(20,28)9-10-35(24)15-17-3-4-17;/h5,7,11,14,17,20,23-24,30,37H,3-4,6,8-10,12-13,15H2,1-2H3;1H/t20-,23-,24+,30-,31-;/m0./s1
• InChIKey: AXBVQASZVAQKDO-IHCWJZCZSA-N
• XLogP: 5.57
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.99
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate;hydrochloride?

The IUPAC name of [(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate;hydrochloride (CID 70218016) is [(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate;hydrochloride.

What is the SMILES notation for [(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate;hydrochloride?

The canonical SMILES for [(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate;hydrochloride is CC(=O)Oc1cc(O)c2c3c1C[C@@H]1[C@@H]4CC[C@H](N(C)C(=O)Cc5ccc(Cl)c(Cl)c5)[C@H](O2)[C@]34CCN1CC1CC1.Cl.

What is the InChIKey of [(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate;hydrochloride?

The InChIKey is AXBVQASZVAQKDO-IHCWJZCZSA-N. The full InChI is InChI=1S/C31H34Cl2N2O5.ClH/c1-16(36)39-26-14-25(37)29-28-19(26)13-24-20-6-8-23(34(2)27(38)12-18-5-7-21(32)22(33)11-18)30(40-29)31(20,28)9-10-35(24)15-17-3-4-17;/h5,7,11,14,17,20,23-24,30,37H,3-4,6,8-10,12-13,15H2,1-2H3;1H/t20-,23-,24+,30-,31-;/m0./s1.

What are the key properties of [(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate;hydrochloride?

[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate;hydrochloride has a molecular weight of 621.99 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate;hydrochloride is sourced from PubChem (CID 70218016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).