[(4R,4aS,7S,7aR,12bS)-7-[(2-methylphenyl)methylsulfonylamino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate

C34H38N2O5S — CID 70222314

IUPAC[(4R,4aS,7S,7aR,12bS)-7-[(2-methylphenyl)methylsulfonylamino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate
SMILESCC(=O)O[C@@]12CC[C@H](NS(=O)(=O)Cc3ccccc3C)[C@@H]3Oc4cccc5c4[C@@]31CCN(CCc1ccccc1)[C@@H]2C5
InChIInChI=1S/C34H38N2O5S/c1-23-9-6-7-12-27(23)22-42(38,39)35-28-15-17-34(41-24(2)37)30-21-26-13-8-14-29-31(26)33(34,32(28)40-29)18-20-36(30)19-16-25-10-4-3-5-11-25/h3-14,28,30,32,35H,15-22H2,1-2H3/t28-,30+,32-,33-,34+/m0/s1
InChIKeyHRPGZSWAEFAOJG-JRGQEKSHSA-N
MW586.75 g/mol
LogP4.45
Rot. Bonds8

About [(4R,4aS,7S,7aR,12bS)-7-[(2-methylphenyl)methylsulfonylamino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate

[(4R,4aS,7S,7aR,12bS)-7-[(2-methylphenyl)methylsulfonylamino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate (PubChem CID 70222314) has the molecular formula C34H38N2O5S and a molecular weight of 586.75 g/mol. Its IUPAC name is [(4R,4aS,7S,7aR,12bS)-7-[(2-methylphenyl)methylsulfonylamino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate.

Molecular Properties

Compound Name[(4R,4aS,7S,7aR,12bS)-7-[(2-methylphenyl)methylsulfonylamino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate
PubChem CID70222314
Molecular FormulaC34H38N2O5S
Molecular Weight586.75 g/mol
Exact Mass586.25
IUPAC Name[(4R,4aS,7S,7aR,12bS)-7-[(2-methylphenyl)methylsulfonylamino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate
SMILESCC(=O)O[C@@]12CC[C@H](NS(=O)(=O)Cc3ccccc3C)[C@@H]3Oc4cccc5c4[C@@]31CCN(CCc1ccccc1)[C@@H]2C5
InChIInChI=1S/C34H38N2O5S/c1-23-9-6-7-12-27(23)22-42(38,39)35-28-15-17-34(41-24(2)37)30-21-26-13-8-14-29-31(26)33(34,32(28)40-29)18-20-36(30)19-16-25-10-4-3-5-11-25/h3-14,28,30,32,35H,15-22H2,1-2H3/t28-,30+,32-,33-,34+/m0/s1
InChIKeyHRPGZSWAEFAOJG-JRGQEKSHSA-N
XLogP4.45
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.75
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(4R,4aS,7S,7aR,12bS)-7-[(2-methylphenyl)methylsulfonylamino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate with MolForge

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Related Compounds

[(4R,4aS,7R,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate
CID 70221075
[(4R,4aS,12bS)-7-[benzylsulfonyl(methyl)amino]-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate
CID 70219623
[(4R,4aS,12bS)-7-[benzylsulfonyl(methyl)amino]-9-hydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate
CID 70217475
[(4R,4aS,7R,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-hydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate
CID 70221889
[(4R,4aS,7R,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-methoxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate
CID 70221225
N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1-(2-methylphenyl)methanesulfonamide;hydrochloride
CID 69347871
N-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1-(2-methylphenyl)methanesulfonamide
CID 70219727
[(4R,4aS,12bS)-9-hydroxy-7-[2-methylpropyl-[(E)-3-phenylprop-2-enoyl]amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate
CID 70220189
[(4R,4aS,12bS)-4a-acetyloxy-7-[3-(3,4-dimethylphenyl)propanoyl-(2-methylpropyl)amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 70221325
(E)-N-[(4R,4aS,12bS)-4a-hydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-enamide
CID 70217823
[(4R,4aS,12bS)-4a-acetyloxy-7-[benzylsulfonyl(2-methylpropyl)amino]-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 57288723
1-(2-methylphenyl)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]methanesulfonamide
CID 16887899

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,7S,7aR,12bS)-7-[(2-methylphenyl)methylsulfonylamino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate?
The IUPAC name of [(4R,4aS,7S,7aR,12bS)-7-[(2-methylphenyl)methylsulfonylamino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate (CID 70222314) is [(4R,4aS,7S,7aR,12bS)-7-[(2-methylphenyl)methylsulfonylamino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate.
What is the SMILES notation for [(4R,4aS,7S,7aR,12bS)-7-[(2-methylphenyl)methylsulfonylamino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate?
The canonical SMILES for [(4R,4aS,7S,7aR,12bS)-7-[(2-methylphenyl)methylsulfonylamino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate is CC(=O)O[C@@]12CC[C@H](NS(=O)(=O)Cc3ccccc3C)[C@@H]3Oc4cccc5c4[C@@]31CCN(CCc1ccccc1)[C@@H]2C5.
What is the InChIKey of [(4R,4aS,7S,7aR,12bS)-7-[(2-methylphenyl)methylsulfonylamino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate?
The InChIKey is HRPGZSWAEFAOJG-JRGQEKSHSA-N. The full InChI is InChI=1S/C34H38N2O5S/c1-23-9-6-7-12-27(23)22-42(38,39)35-28-15-17-34(41-24(2)37)30-21-26-13-8-14-29-31(26)33(34,32(28)40-29)18-20-36(30)19-16-25-10-4-3-5-11-25/h3-14,28,30,32,35H,15-22H2,1-2H3/t28-,30+,32-,33-,34+/m0/s1.
What are the key properties of [(4R,4aS,7S,7aR,12bS)-7-[(2-methylphenyl)methylsulfonylamino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate?
[(4R,4aS,7S,7aR,12bS)-7-[(2-methylphenyl)methylsulfonylamino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate has a molecular weight of 586.75 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,7S,7aR,12bS)-7-[(2-methylphenyl)methylsulfonylamino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate is sourced from PubChem (CID 70222314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).