N-[(4R,4aS,7S,7aR,12bS)-4a-hydroxy-9-methoxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1-[2-(2-methylpropyl)phenyl]methanesulfonamide

C31H40N2O5S — CID 70217846

IUPACN-[(4R,4aS,7S,7aR,12bS)-4a-hydroxy-9-methoxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1-[2-(2-methylpropyl)phenyl]methanesulfonamide
SMILESC=CCN1CC[C@]23c4c5ccc(OC)c4O[C@H]2[C@@H](NS(=O)(=O)Cc2ccccc2CC(C)C)CC[C@@]3(O)[C@H]1C5
InChIInChI=1S/C31H40N2O5S/c1-5-15-33-16-14-30-27-22-10-11-25(37-4)28(27)38-29(30)24(12-13-31(30,34)26(33)18-22)32-39(35,36)19-23-9-7-6-8-21(23)17-20(2)3/h5-11,20,24,26,29,32,34H,1,12-19H2,2-4H3/t24-,26+,29-,30-,31+/m0/s1
InChIKeyCVJOAXBRZSCAGE-WWBZPSCSSA-N
MW552.74 g/mol
LogP3.72
Rot. Bonds9

About N-[(4R,4aS,7S,7aR,12bS)-4a-hydroxy-9-methoxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1-[2-(2-methylpropyl)phenyl]methanesulfonamide

N-[(4R,4aS,7S,7aR,12bS)-4a-hydroxy-9-methoxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1-[2-(2-methylpropyl)phenyl]methanesulfonamide (PubChem CID 70217846) has the molecular formula C31H40N2O5S and a molecular weight of 552.74 g/mol. Its IUPAC name is N-[(4R,4aS,7S,7aR,12bS)-4a-hydroxy-9-methoxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1-[2-(2-methylpropyl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(4R,4aS,7S,7aR,12bS)-4a-hydroxy-9-methoxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1-[2-(2-methylpropyl)phenyl]methanesulfonamide
PubChem CID70217846
Molecular FormulaC31H40N2O5S
Molecular Weight552.74 g/mol
Exact Mass552.27
IUPAC NameN-[(4R,4aS,7S,7aR,12bS)-4a-hydroxy-9-methoxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1-[2-(2-methylpropyl)phenyl]methanesulfonamide
SMILESC=CCN1CC[C@]23c4c5ccc(OC)c4O[C@H]2[C@@H](NS(=O)(=O)Cc2ccccc2CC(C)C)CC[C@@]3(O)[C@H]1C5
InChIInChI=1S/C31H40N2O5S/c1-5-15-33-16-14-30-27-22-10-11-25(37-4)28(27)38-29(30)24(12-13-31(30,34)26(33)18-22)32-39(35,36)19-23-9-7-6-8-21(23)17-20(2)3/h5-11,20,24,26,29,32,34H,1,12-19H2,2-4H3/t24-,26+,29-,30-,31+/m0/s1
InChIKeyCVJOAXBRZSCAGE-WWBZPSCSSA-N
XLogP3.72
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.74
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(4R,4aS,7S,7aR,12bS)-4a-hydroxy-9-methoxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1-[2-(2-methylpropyl)phenyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aS,7S,7aR,12bS)-4a-hydroxy-9-methoxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1-[2-(2-methylpropyl)phenyl]methanesulfonamide?
The IUPAC name of N-[(4R,4aS,7S,7aR,12bS)-4a-hydroxy-9-methoxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1-[2-(2-methylpropyl)phenyl]methanesulfonamide (CID 70217846) is N-[(4R,4aS,7S,7aR,12bS)-4a-hydroxy-9-methoxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1-[2-(2-methylpropyl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[(4R,4aS,7S,7aR,12bS)-4a-hydroxy-9-methoxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1-[2-(2-methylpropyl)phenyl]methanesulfonamide?
The canonical SMILES for N-[(4R,4aS,7S,7aR,12bS)-4a-hydroxy-9-methoxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1-[2-(2-methylpropyl)phenyl]methanesulfonamide is C=CCN1CC[C@]23c4c5ccc(OC)c4O[C@H]2[C@@H](NS(=O)(=O)Cc2ccccc2CC(C)C)CC[C@@]3(O)[C@H]1C5.
What is the InChIKey of N-[(4R,4aS,7S,7aR,12bS)-4a-hydroxy-9-methoxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1-[2-(2-methylpropyl)phenyl]methanesulfonamide?
The InChIKey is CVJOAXBRZSCAGE-WWBZPSCSSA-N. The full InChI is InChI=1S/C31H40N2O5S/c1-5-15-33-16-14-30-27-22-10-11-25(37-4)28(27)38-29(30)24(12-13-31(30,34)26(33)18-22)32-39(35,36)19-23-9-7-6-8-21(23)17-20(2)3/h5-11,20,24,26,29,32,34H,1,12-19H2,2-4H3/t24-,26+,29-,30-,31+/m0/s1.
What are the key properties of N-[(4R,4aS,7S,7aR,12bS)-4a-hydroxy-9-methoxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1-[2-(2-methylpropyl)phenyl]methanesulfonamide?
N-[(4R,4aS,7S,7aR,12bS)-4a-hydroxy-9-methoxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1-[2-(2-methylpropyl)phenyl]methanesulfonamide has a molecular weight of 552.74 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,4aS,7S,7aR,12bS)-4a-hydroxy-9-methoxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1-[2-(2-methylpropyl)phenyl]methanesulfonamide is sourced from PubChem (CID 70217846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).