N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide

C30H34Cl2N2O4 — CID 67669165

About N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide

N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide (PubChem CID 67669165) has the molecular formula C30H34Cl2N2O4 and a molecular weight of 557.52 g/mol. Its IUPAC name is N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide.

Molecular Properties

• Compound Name: N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide
• PubChem CID: 67669165
• Molecular Formula: C30H34Cl2N2O4
• Molecular Weight: 557.52 g/mol
• Exact Mass: 556.19
• IUPAC Name: N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide
• SMILES: COc1ccc2c3c1O[C@H]1[C@@H](N(C)C(=O)Cc4ccc(Cl)c(Cl)c4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
• InChI: InChI=1S/C30H34Cl2N2O4/c1-33(25(35)14-18-5-7-20(31)21(32)13-18)22-9-10-30(36)24-15-19-6-8-23(37-2)27-26(19)29(30,28(22)38-27)11-12-34(24)16-17-3-4-17/h5-8,13,17,22,24,28,36H,3-4,9-12,14-16H2,1-2H3/t22-,24+,28-,29-,30+/m0/s1
• InChIKey: IVZFRAYWJVBSPE-BKXDVQTFSA-N
• XLogP: 4.64
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.52
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide?

The IUPAC name of N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide (CID 67669165) is N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide.

What is the SMILES notation for N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide?

The canonical SMILES for N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide is COc1ccc2c3c1O[C@H]1[C@@H](N(C)C(=O)Cc4ccc(Cl)c(Cl)c4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314.

What is the InChIKey of N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide?

The InChIKey is IVZFRAYWJVBSPE-BKXDVQTFSA-N. The full InChI is InChI=1S/C30H34Cl2N2O4/c1-33(25(35)14-18-5-7-20(31)21(32)13-18)22-9-10-30(36)24-15-19-6-8-23(37-2)27-26(19)29(30,28(22)38-27)11-12-34(24)16-17-3-4-17/h5-8,13,17,22,24,28,36H,3-4,9-12,14-16H2,1-2H3/t22-,24+,28-,29-,30+/m0/s1.

What are the key properties of N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide?

N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide has a molecular weight of 557.52 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide is sourced from PubChem (CID 67669165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).