N-[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide

C31H40N2O4S — CID 70221337

About N-[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide

N-[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide (PubChem CID 70221337) has the molecular formula C31H40N2O4S and a molecular weight of 536.74 g/mol. Its IUPAC name is N-[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
• PubChem CID: 70221337
• Molecular Formula: C31H40N2O4S
• Molecular Weight: 536.74 g/mol
• Exact Mass: 536.27
• IUPAC Name: N-[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
• SMILES: CC(C)CN([C@H]1CC[C@H]2[C@H]3Cc4c(O)ccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C31H40N2O4S/c1-20(2)17-33(38(35,36)19-22-6-4-3-5-7-22)25-11-10-24-26-16-23-27(34)12-13-28-29(23)31(24,30(25)37-28)14-15-32(26)18-21-8-9-21/h3-7,12-13,20-21,24-26,30,34H,8-11,14-19H2,1-2H3/t24-,25-,26+,30-,31-/m0/s1
• InChIKey: IJKNVKHACIFJSB-AWIKLDQISA-N
• XLogP: 4.70
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.74
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide?

The IUPAC name of N-[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide (CID 70221337) is N-[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide.

What is the SMILES notation for N-[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide?

The canonical SMILES for N-[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide is CC(C)CN([C@H]1CC[C@H]2[C@H]3Cc4c(O)ccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)S(=O)(=O)Cc1ccccc1.

What is the InChIKey of N-[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide?

The InChIKey is IJKNVKHACIFJSB-AWIKLDQISA-N. The full InChI is InChI=1S/C31H40N2O4S/c1-20(2)17-33(38(35,36)19-22-6-4-3-5-7-22)25-11-10-24-26-16-23-27(34)12-13-28-29(23)31(24,30(25)37-28)14-15-32(26)18-21-8-9-21/h3-7,12-13,20-21,24-26,30,34H,8-11,14-19H2,1-2H3/t24-,25-,26+,30-,31-/m0/s1.

What are the key properties of N-[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide?

N-[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide has a molecular weight of 536.74 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide is sourced from PubChem (CID 70221337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).