(2'R)-N-benzyl-3-cyclobutyl-4a-hydroxy-9-methoxyspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,3'-oxirane]-2'-carboxamide

C30H34N2O5 — CID 163671708

About (2'R)-N-benzyl-3-cyclobutyl-4a-hydroxy-9-methoxyspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,3'-oxirane]-2'-carboxamide

(2'R)-N-benzyl-3-cyclobutyl-4a-hydroxy-9-methoxyspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,3'-oxirane]-2'-carboxamide (PubChem CID 163671708) has the molecular formula C30H34N2O5 and a molecular weight of 502.61 g/mol. Its IUPAC name is (2'R)-N-benzyl-3-cyclobutyl-4a-hydroxy-9-methoxyspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,3'-oxirane]-2'-carboxamide.

Molecular Properties

• Compound Name: (2'R)-N-benzyl-3-cyclobutyl-4a-hydroxy-9-methoxyspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,3'-oxirane]-2'-carboxamide
• PubChem CID: 163671708
• Molecular Formula: C30H34N2O5
• Molecular Weight: 502.61 g/mol
• Exact Mass: 502.25
• IUPAC Name: (2'R)-N-benzyl-3-cyclobutyl-4a-hydroxy-9-methoxyspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,3'-oxirane]-2'-carboxamide
• SMILES: COc1ccc2c3c1OC1C4(CCC5(O)C(C2)N(C2CCC2)CCC315)O[C@H]4C(=O)NCc1ccccc1
• InChI: InChI=1S/C30H34N2O5/c1-35-21-11-10-19-16-22-30(34)13-12-29(25(37-29)26(33)31-17-18-6-3-2-4-7-18)27-28(30,23(19)24(21)36-27)14-15-32(22)20-8-5-9-20/h2-4,6-7,10-11,20,22,25,27,34H,5,8-9,12-17H2,1H3,(H,31,33)/t22?,25-,27?,28?,29?,30?/m0/s1
• InChIKey: JDCXAWKXTAYAJA-SRZKNQLCSA-N
• XLogP: 2.86
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.61
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2'R)-N-benzyl-3-cyclobutyl-4a-hydroxy-9-methoxyspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,3'-oxirane]-2'-carboxamide?

The IUPAC name of (2'R)-N-benzyl-3-cyclobutyl-4a-hydroxy-9-methoxyspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,3'-oxirane]-2'-carboxamide (CID 163671708) is (2'R)-N-benzyl-3-cyclobutyl-4a-hydroxy-9-methoxyspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,3'-oxirane]-2'-carboxamide.

What is the SMILES notation for (2'R)-N-benzyl-3-cyclobutyl-4a-hydroxy-9-methoxyspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,3'-oxirane]-2'-carboxamide?

The canonical SMILES for (2'R)-N-benzyl-3-cyclobutyl-4a-hydroxy-9-methoxyspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,3'-oxirane]-2'-carboxamide is COc1ccc2c3c1OC1C4(CCC5(O)C(C2)N(C2CCC2)CCC315)O[C@H]4C(=O)NCc1ccccc1.

What is the InChIKey of (2'R)-N-benzyl-3-cyclobutyl-4a-hydroxy-9-methoxyspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,3'-oxirane]-2'-carboxamide?

The InChIKey is JDCXAWKXTAYAJA-SRZKNQLCSA-N. The full InChI is InChI=1S/C30H34N2O5/c1-35-21-11-10-19-16-22-30(34)13-12-29(25(37-29)26(33)31-17-18-6-3-2-4-7-18)27-28(30,23(19)24(21)36-27)14-15-32(22)20-8-5-9-20/h2-4,6-7,10-11,20,22,25,27,34H,5,8-9,12-17H2,1H3,(H,31,33)/t22?,25-,27?,28?,29?,30?/m0/s1.

What are the key properties of (2'R)-N-benzyl-3-cyclobutyl-4a-hydroxy-9-methoxyspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,3'-oxirane]-2'-carboxamide?

(2'R)-N-benzyl-3-cyclobutyl-4a-hydroxy-9-methoxyspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,3'-oxirane]-2'-carboxamide has a molecular weight of 502.61 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R)-N-benzyl-3-cyclobutyl-4a-hydroxy-9-methoxyspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,3'-oxirane]-2'-carboxamide is sourced from PubChem (CID 163671708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).