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

C35H35N3O5 — CID 20639447

IUPACN-[(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
SMILESCc1cccc(C#CC(=O)N(C)[C@@H]2CC[C@H]3[C@H]4Cc5c([N+](=O)[O-])cc(O)c6c5[C@@]3(CCN4CCc3ccccc3)[C@H]2O6)c1
InChIInChI=1S/C35H35N3O5/c1-22-7-6-10-24(19-22)11-14-31(40)36(2)27-13-12-26-29-20-25-28(38(41)42)21-30(39)33-32(25)35(26,34(27)43-33)16-18-37(29)17-15-23-8-4-3-5-9-23/h3-10,19,21,26-27,29,34,39H,12-13,15-18,20H2,1-2H3/t26-,27+,29+,34-,35-/m0/s1
InChIKeyIQGYVACIFFGRAL-BCDXVTIOSA-N
MW577.68 g/mol
LogP4.77
Rot. Bonds5

About 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

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 (PubChem CID 20639447) has the molecular formula C35H35N3O5 and a molecular weight of 577.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID20639447
Molecular FormulaC35H35N3O5
Molecular Weight577.68 g/mol
Exact Mass577.26
IUPAC NameN-[(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
SMILESCc1cccc(C#CC(=O)N(C)[C@@H]2CC[C@H]3[C@H]4Cc5c([N+](=O)[O-])cc(O)c6c5[C@@]3(CCN4CCc3ccccc3)[C@H]2O6)c1
InChIInChI=1S/C35H35N3O5/c1-22-7-6-10-24(19-22)11-14-31(40)36(2)27-13-12-26-29-20-25-28(38(41)42)21-30(39)33-32(25)35(26,34(27)43-33)16-18-37(29)17-15-23-8-4-3-5-9-23/h3-10,19,21,26-27,29,34,39H,12-13,15-18,20H2,1-2H3/t26-,27+,29+,34-,35-/m0/s1
InChIKeyIQGYVACIFFGRAL-BCDXVTIOSA-N
XLogP4.77
TPSA96.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.68
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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,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 with MolForge

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Related Compounds

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,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
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
N-[(4R,4aR,7S,7aR,12bS)-11-(dimethylamino)-9-hydroxy-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-[4-(trifluoromethyl)phenyl]prop-2-ynamide
CID 22884749
N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3-methylphenyl)-N-(2-methylpropyl)prop-2-ynamide
CID 20639415
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-methylphenyl)-N-(2-methylpropyl)prop-2-ynamide
CID 20639420
[(4R,4aR,7R,7aR,12bS)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-methylamino]-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
CID 20639393
N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-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-enamide
CID 70220335
[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[3-(3-methylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
CID 20639373
N-[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-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 20639354
(E)-N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
CID 22884794
N-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-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-enamide
CID 57213595

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(C#CC(=O)N(C)[C@@H]2CC[C@H]3[C@H]4Cc5c([N+](=O)[O-])cc(O)c6c5[C@@]3(CCN4CCc3ccccc3)[C@H]2O6)c1.
What is the InChIKey of 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?
The InChIKey is IQGYVACIFFGRAL-BCDXVTIOSA-N. The full InChI is InChI=1S/C35H35N3O5/c1-22-7-6-10-24(19-22)11-14-31(40)36(2)27-13-12-26-29-20-25-28(38(41)42)21-30(39)33-32(25)35(26,34(27)43-33)16-18-37(29)17-15-23-8-4-3-5-9-23/h3-10,19,21,26-27,29,34,39H,12-13,15-18,20H2,1-2H3/t26-,27+,29+,34-,35-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 577.68 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20639447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).