[(7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] (2R)-2-[(4-methylpiperazin-1-yl)carbamoyl]pyrrolidine-1-carboxylate;trihydrochloride

C28H40Cl3N5O5 — CID 71666890

About [(7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] (2R)-2-[(4-methylpiperazin-1-yl)carbamoyl]pyrrolidine-1-carboxylate;trihydrochloride

[(7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] (2R)-2-[(4-methylpiperazin-1-yl)carbamoyl]pyrrolidine-1-carboxylate;trihydrochloride (PubChem CID 71666890) has the molecular formula C28H40Cl3N5O5 and a molecular weight of 633.02 g/mol. Its IUPAC name is [(7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] (2R)-2-[(4-methylpiperazin-1-yl)carbamoyl]pyrrolidine-1-carboxylate;trihydrochloride.

Molecular Properties

• Compound Name: [(7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] (2R)-2-[(4-methylpiperazin-1-yl)carbamoyl]pyrrolidine-1-carboxylate;trihydrochloride
• PubChem CID: 71666890
• Molecular Formula: C28H40Cl3N5O5
• Molecular Weight: 633.02 g/mol
• Exact Mass: 631.21
• IUPAC Name: [(7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] (2R)-2-[(4-methylpiperazin-1-yl)carbamoyl]pyrrolidine-1-carboxylate;trihydrochloride
• SMILES: CN1CCN(NC(=O)[C@H]2CCCN2C(=O)Oc2ccc3c4c2O[C@H]2[C@@H](O)C=CC5C(C3)N(C)CC[C@@]452)CC1.Cl.Cl.Cl
• InChI: InChI=1S/C28H37N5O5.3ClH/c1-30-12-14-32(15-13-30)29-26(35)19-4-3-10-33(19)27(36)37-22-8-5-17-16-20-18-6-7-21(34)25-28(18,9-11-31(20)2)23(17)24(22)38-25;;;/h5-8,18-21,25,34H,3-4,9-16H2,1-2H3,(H,29,35);3*1H/t18?,19-,20?,21+,25+,28+;;;/m1.../s1
• InChIKey: QLFYGZQIUQAXBT-JRDLMRLBSA-N
• XLogP: 2.00
• TPSA: 97.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.02
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] (2R)-2-[(4-methylpiperazin-1-yl)carbamoyl]pyrrolidine-1-carboxylate;trihydrochloride?

The IUPAC name of [(7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] (2R)-2-[(4-methylpiperazin-1-yl)carbamoyl]pyrrolidine-1-carboxylate;trihydrochloride (CID 71666890) is [(7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] (2R)-2-[(4-methylpiperazin-1-yl)carbamoyl]pyrrolidine-1-carboxylate;trihydrochloride.

What is the SMILES notation for [(7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] (2R)-2-[(4-methylpiperazin-1-yl)carbamoyl]pyrrolidine-1-carboxylate;trihydrochloride?

The canonical SMILES for [(7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] (2R)-2-[(4-methylpiperazin-1-yl)carbamoyl]pyrrolidine-1-carboxylate;trihydrochloride is CN1CCN(NC(=O)[C@H]2CCCN2C(=O)Oc2ccc3c4c2O[C@H]2[C@@H](O)C=CC5C(C3)N(C)CC[C@@]452)CC1.Cl.Cl.Cl.

What is the InChIKey of [(7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] (2R)-2-[(4-methylpiperazin-1-yl)carbamoyl]pyrrolidine-1-carboxylate;trihydrochloride?

The InChIKey is QLFYGZQIUQAXBT-JRDLMRLBSA-N. The full InChI is InChI=1S/C28H37N5O5.3ClH/c1-30-12-14-32(15-13-30)29-26(35)19-4-3-10-33(19)27(36)37-22-8-5-17-16-20-18-6-7-21(34)25-28(18,9-11-31(20)2)23(17)24(22)38-25;;;/h5-8,18-21,25,34H,3-4,9-16H2,1-2H3,(H,29,35);3*1H/t18?,19-,20?,21+,25+,28+;;;/m1.../s1.

What are the key properties of [(7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] (2R)-2-[(4-methylpiperazin-1-yl)carbamoyl]pyrrolidine-1-carboxylate;trihydrochloride?

[(7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] (2R)-2-[(4-methylpiperazin-1-yl)carbamoyl]pyrrolidine-1-carboxylate;trihydrochloride has a molecular weight of 633.02 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] (2R)-2-[(4-methylpiperazin-1-yl)carbamoyl]pyrrolidine-1-carboxylate;trihydrochloride is sourced from PubChem (CID 71666890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).