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

C30H38N2O4S — CID 70220640

IUPACN-[(4R,4aS,12bS)-4a-hydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
SMILESC=CCN1CC[C@]23c4c5cccc4OC2C(N(CC(C)C)S(=O)(=O)Cc2ccccc2)CC[C@@]3(O)[C@H]1C5
InChIInChI=1S/C30H38N2O4S/c1-4-16-31-17-15-29-27-23-11-8-12-25(27)36-28(29)24(13-14-30(29,33)26(31)18-23)32(19-21(2)3)37(34,35)20-22-9-6-5-7-10-22/h4-12,21,24,26,28,33H,1,13-20H2,2-3H3/t24?,26-,28?,29+,30-/m1/s1
InChIKeyNLIZGAQHVPNIKF-PVESDTQISA-N
MW522.71 g/mol
LogP3.88
Rot. Bonds8

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

N-[(4R,4aS,12bS)-4a-hydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide (PubChem CID 70220640) has the molecular formula C30H38N2O4S and a molecular weight of 522.71 g/mol. Its IUPAC name is N-[(4R,4aS,12bS)-4a-hydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[(4R,4aS,12bS)-4a-hydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
PubChem CID70220640
Molecular FormulaC30H38N2O4S
Molecular Weight522.71 g/mol
Exact Mass522.26
IUPAC NameN-[(4R,4aS,12bS)-4a-hydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
SMILESC=CCN1CC[C@]23c4c5cccc4OC2C(N(CC(C)C)S(=O)(=O)Cc2ccccc2)CC[C@@]3(O)[C@H]1C5
InChIInChI=1S/C30H38N2O4S/c1-4-16-31-17-15-29-27-23-11-8-12-25(27)36-28(29)24(13-14-30(29,33)26(31)18-23)32(19-21(2)3)37(34,35)20-22-9-6-5-7-10-22/h4-12,21,24,26,28,33H,1,13-20H2,2-3H3/t24?,26-,28?,29+,30-/m1/s1
InChIKeyNLIZGAQHVPNIKF-PVESDTQISA-N
XLogP3.88
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.71
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

N-[(4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
CID 70219601
(E)-N-[(4R,4aS,12bS)-4a-hydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-phenylprop-2-enamide
CID 70220236
(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,7R,7aR,12bS)-4a-hydroxy-7-[2-methylpropyl(6-phenylhexyl)amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 70268506
(4R,4aS,7S,7aR,12bS)-7-[2,2-diphenylethyl(6-phenylhexyl)amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 70268526
[2-[[(4R,4aR,7S,7aR,12bS)-7-[benzylsulfonyl(2-methylpropyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropyl] acetate
CID 57321689
[(4R,4aS,7R,7aR,12bS)-7-[2,2-diphenylethyl(6-phenylhexyl)amino]-4a-hydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 70267187
[(4R,4aS,12bS)-4a-hydroxy-7-[4-phenylbutyl(6-phenylhexyl)amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 70266987
[(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,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-(methylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 70222039
(4R,4aS,7R,7aR,12bS)-9-methoxy-7-[pentyl(6-phenylhexyl)amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 70267990
[(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

Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aS,12bS)-4a-hydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide?
The IUPAC name of N-[(4R,4aS,12bS)-4a-hydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide (CID 70220640) is N-[(4R,4aS,12bS)-4a-hydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[(4R,4aS,12bS)-4a-hydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide?
The canonical SMILES for N-[(4R,4aS,12bS)-4a-hydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide is C=CCN1CC[C@]23c4c5cccc4OC2C(N(CC(C)C)S(=O)(=O)Cc2ccccc2)CC[C@@]3(O)[C@H]1C5.
What is the InChIKey of N-[(4R,4aS,12bS)-4a-hydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide?
The InChIKey is NLIZGAQHVPNIKF-PVESDTQISA-N. The full InChI is InChI=1S/C30H38N2O4S/c1-4-16-31-17-15-29-27-23-11-8-12-25(27)36-28(29)24(13-14-30(29,33)26(31)18-23)32(19-21(2)3)37(34,35)20-22-9-6-5-7-10-22/h4-12,21,24,26,28,33H,1,13-20H2,2-3H3/t24?,26-,28?,29+,30-/m1/s1.
What are the key properties of N-[(4R,4aS,12bS)-4a-hydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide?
N-[(4R,4aS,12bS)-4a-hydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide has a molecular weight of 522.71 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,4aS,12bS)-4a-hydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide is sourced from PubChem (CID 70220640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).