N-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide

C35H38N2O3 — CID 57213595

About N-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide

N-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide (PubChem CID 57213595) has the molecular formula C35H38N2O3 and a molecular weight of 534.70 g/mol. Its IUPAC name is N-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide
• PubChem CID: 57213595
• Molecular Formula: C35H38N2O3
• Molecular Weight: 534.70 g/mol
• Exact Mass: 534.29
• IUPAC Name: N-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide
• SMILES: Cc1cccc(C=CC(=O)N(C)[C@@H]2CC[C@H]3[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CCc3ccccc3)[C@H]2O6)c1
• InChI: InChI=1S/C35H38N2O3/c1-23-7-6-10-25(21-23)11-16-31(39)36(2)28-14-13-27-29-22-26-12-15-30(38)33-32(26)35(27,34(28)40-33)18-20-37(29)19-17-24-8-4-3-5-9-24/h3-12,15-16,21,27-29,34,38H,13-14,17-20,22H2,1-2H3/t27-,28+,29+,34-,35-/m0/s1
• InChIKey: ZCBXMDGLCUNGBQ-PLQDATLTSA-N
• XLogP: 5.52
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.70
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide?

The IUPAC name of N-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide (CID 57213595) is N-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide.

What is the SMILES notation for N-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide?

The canonical SMILES for N-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide is Cc1cccc(C=CC(=O)N(C)[C@@H]2CC[C@H]3[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CCc3ccccc3)[C@H]2O6)c1.

What is the InChIKey of N-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide?

The InChIKey is ZCBXMDGLCUNGBQ-PLQDATLTSA-N. The full InChI is InChI=1S/C35H38N2O3/c1-23-7-6-10-25(21-23)11-16-31(39)36(2)28-14-13-27-29-22-26-12-15-30(38)33-32(26)35(27,34(28)40-33)18-20-37(29)19-17-24-8-4-3-5-9-24/h3-12,15-16,21,27-29,34,38H,13-14,17-20,22H2,1-2H3/t27-,28+,29+,34-,35-/m0/s1.

What are the key properties of N-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide?

N-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide has a molecular weight of 534.70 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 57213595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).