N-[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-nitro-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide

C31H33N3O5 — CID 20639161

IUPACN-[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-nitro-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide
SMILESC=CCN1CC[C@]23c4c5c([N+](=O)[O-])cc(O)c4O[C@H]2[C@@H](N(C)C(=O)C#Cc2ccc(C)c(C)c2)CC[C@H]3[C@H]1C5
InChIInChI=1S/C31H33N3O5/c1-5-13-33-14-12-31-22-9-10-23(32(4)27(36)11-8-20-7-6-18(2)19(3)15-20)30(31)39-29-26(35)17-24(34(37)38)21(28(29)31)16-25(22)33/h5-7,15,17,22-23,25,30,35H,1,9-10,12-14,16H2,2-4H3/t22-,23-,25+,30-,31-/m0/s1
InChIKeyFMBRVGIYKNDFKW-USNNGRFISA-N
MW527.62 g/mol
LogP4.02
Rot. Bonds4

About N-[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-nitro-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide

N-[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-nitro-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide (PubChem CID 20639161) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is N-[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-nitro-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide.

Molecular Properties

Compound NameN-[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-nitro-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide
PubChem CID20639161
Molecular FormulaC31H33N3O5
Molecular Weight527.62 g/mol
Exact Mass527.24
IUPAC NameN-[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-nitro-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide
SMILESC=CCN1CC[C@]23c4c5c([N+](=O)[O-])cc(O)c4O[C@H]2[C@@H](N(C)C(=O)C#Cc2ccc(C)c(C)c2)CC[C@H]3[C@H]1C5
InChIInChI=1S/C31H33N3O5/c1-5-13-33-14-12-31-22-9-10-23(32(4)27(36)11-8-20-7-6-18(2)19(3)15-20)30(31)39-29-26(35)17-24(34(37)38)21(28(29)31)16-25(22)33/h5-7,15,17,22-23,25,30,35H,1,9-10,12-14,16H2,2-4H3/t22-,23-,25+,30-,31-/m0/s1
InChIKeyFMBRVGIYKNDFKW-USNNGRFISA-N
XLogP4.02
TPSA96.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-nitro-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide with MolForge

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Related Compounds

N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide
CID 20639135
[(4R,4aR,7R,7aR,12bS)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-methylamino]-9-hydroxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
CID 20639090
N-[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-nitro-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-ynamide
CID 20639257
N-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-11-nitro-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-ynamide
CID 20639447
[(4R,4aR,7S,7aR,12bS)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-methylamino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
CID 20639107
[(4R,4aR,7S,7aR,12bS)-9-hydroxy-7-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
CID 22884248
[(4R,4aR,7R,7aR,12bS)-9-methoxy-7-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
CID 22884260
[(4R,4aR,7R,7aR,12bS)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
CID 20639098
N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide
CID 20639428
N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide
CID 20639422
[(4R,4aR,7R,7aR,12bS)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
CID 20639110
N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-phenylprop-2-ynamide
CID 22884517

Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-nitro-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide?
The IUPAC name of N-[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-nitro-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide (CID 20639161) is N-[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-nitro-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide.
What is the SMILES notation for N-[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-nitro-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide?
The canonical SMILES for N-[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-nitro-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide is C=CCN1CC[C@]23c4c5c([N+](=O)[O-])cc(O)c4O[C@H]2[C@@H](N(C)C(=O)C#Cc2ccc(C)c(C)c2)CC[C@H]3[C@H]1C5.
What is the InChIKey of N-[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-nitro-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide?
The InChIKey is FMBRVGIYKNDFKW-USNNGRFISA-N. The full InChI is InChI=1S/C31H33N3O5/c1-5-13-33-14-12-31-22-9-10-23(32(4)27(36)11-8-20-7-6-18(2)19(3)15-20)30(31)39-29-26(35)17-24(34(37)38)21(28(29)31)16-25(22)33/h5-7,15,17,22-23,25,30,35H,1,9-10,12-14,16H2,2-4H3/t22-,23-,25+,30-,31-/m0/s1.
What are the key properties of N-[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-nitro-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide?
N-[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-nitro-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide has a molecular weight of 527.62 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-nitro-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide is sourced from PubChem (CID 20639161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).