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

C36H38N2O3 — CID 20639428

IUPACN-[(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
SMILESCc1ccc(C#CC(=O)N(C)[C@@H]2CC[C@H]3[C@H]4Cc5c(O)ccc6c5[C@@]3(CCN4CCc3ccccc3)[C@H]2O6)cc1C
InChIInChI=1S/C36H38N2O3/c1-23-9-10-26(21-24(23)2)11-16-33(40)37(3)29-13-12-28-30-22-27-31(39)14-15-32-34(27)36(28,35(29)41-32)18-20-38(30)19-17-25-7-5-4-6-8-25/h4-10,14-15,21,28-30,35,39H,12-13,17-20,22H2,1-3H3/t28-,29+,30+,35-,36-/m0/s1
InChIKeyRUUFLXRHMUDABB-YEAHYAFESA-N
MW546.71 g/mol
LogP5.17
Rot. Bonds4

About 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

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 (PubChem CID 20639428) has the molecular formula C36H38N2O3 and a molecular weight of 546.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID20639428
Molecular FormulaC36H38N2O3
Molecular Weight546.71 g/mol
Exact Mass546.29
IUPAC NameN-[(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
SMILESCc1ccc(C#CC(=O)N(C)[C@@H]2CC[C@H]3[C@H]4Cc5c(O)ccc6c5[C@@]3(CCN4CCc3ccccc3)[C@H]2O6)cc1C
InChIInChI=1S/C36H38N2O3/c1-23-9-10-26(21-24(23)2)11-16-33(40)37(3)29-13-12-28-30-22-27-31(39)14-15-32-34(27)36(28,35(29)41-32)18-20-38(30)19-17-25-7-5-4-6-8-25/h4-10,14-15,21,28-30,35,39H,12-13,17-20,22H2,1-3H3/t28-,29+,30+,35-,36-/m0/s1
InChIKeyRUUFLXRHMUDABB-YEAHYAFESA-N
XLogP5.17
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.71
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-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,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
N-[(4R,4aR,7S,7aR,12bS)-11-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-phenylprop-2-ynamide
CID 22884578
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
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]-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
CID 22884705
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
[(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
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,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,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,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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C#CC(=O)N(C)[C@@H]2CC[C@H]3[C@H]4Cc5c(O)ccc6c5[C@@]3(CCN4CCc3ccccc3)[C@H]2O6)cc1C.
What is the InChIKey of 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?
The InChIKey is RUUFLXRHMUDABB-YEAHYAFESA-N. The full InChI is InChI=1S/C36H38N2O3/c1-23-9-10-26(21-24(23)2)11-16-33(40)37(3)29-13-12-28-30-22-27-31(39)14-15-32-34(27)36(28,35(29)41-32)18-20-38(30)19-17-25-7-5-4-6-8-25/h4-10,14-15,21,28-30,35,39H,12-13,17-20,22H2,1-3H3/t28-,29+,30+,35-,36-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 546.71 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20639428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).