N-[(4R,4aR,12bS)-9-hydroxy-10-(2-methoxyacetyl)-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-enamide

C35H42N2O5 — CID 57017136

IUPACN-[(4R,4aR,12bS)-9-hydroxy-10-(2-methoxyacetyl)-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-enamide
SMILESC=CCN1CC[C@]23c4c5cc(C(=O)COC)c(O)c4OC2C(N(CC(C)C)C(=O)C=Cc2ccccc2)CC[C@H]3[C@H]1C5
InChIInChI=1S/C35H42N2O5/c1-5-16-36-17-15-35-26-12-13-27(37(20-22(2)3)30(39)14-11-23-9-7-6-8-10-23)34(35)42-33-31(35)24(19-28(26)36)18-25(32(33)40)29(38)21-41-4/h5-11,14,18,22,26-28,34,40H,1,12-13,15-17,19-21H2,2-4H3/t26-,27?,28+,34?,35-/m0/s1
InChIKeyJBDLTNQHBOAVIE-FBVRBKPBSA-N
MW570.73 g/mol
LogP5.01
Rot. Bonds10

About N-[(4R,4aR,12bS)-9-hydroxy-10-(2-methoxyacetyl)-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-enamide

N-[(4R,4aR,12bS)-9-hydroxy-10-(2-methoxyacetyl)-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-enamide (PubChem CID 57017136) has the molecular formula C35H42N2O5 and a molecular weight of 570.73 g/mol. Its IUPAC name is N-[(4R,4aR,12bS)-9-hydroxy-10-(2-methoxyacetyl)-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[(4R,4aR,12bS)-9-hydroxy-10-(2-methoxyacetyl)-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-enamide
PubChem CID57017136
Molecular FormulaC35H42N2O5
Molecular Weight570.73 g/mol
Exact Mass570.31
IUPAC NameN-[(4R,4aR,12bS)-9-hydroxy-10-(2-methoxyacetyl)-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-enamide
SMILESC=CCN1CC[C@]23c4c5cc(C(=O)COC)c(O)c4OC2C(N(CC(C)C)C(=O)C=Cc2ccccc2)CC[C@H]3[C@H]1C5
InChIInChI=1S/C35H42N2O5/c1-5-16-36-17-15-35-26-12-13-27(37(20-22(2)3)30(39)14-11-23-9-7-6-8-10-23)34(35)42-33-31(35)24(19-28(26)36)18-25(32(33)40)29(38)21-41-4/h5-11,14,18,22,26-28,34,40H,1,12-13,15-17,19-21H2,2-4H3/t26-,27?,28+,34?,35-/m0/s1
InChIKeyJBDLTNQHBOAVIE-FBVRBKPBSA-N
XLogP5.01
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.73
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(4R,4aR,12bS)-9-hydroxy-10-(2-methoxyacetyl)-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-enamide with MolForge

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Related Compounds

N-[(4R,4aR,12bS)-9-hydroxy-10-(2-hydroxyacetyl)-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-enamide
CID 57224283
N-[(4R,4aR,12bS)-9-hydroxy-10-(2-hydroxyacetyl)-3-prop-2-enyl-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-enamide
CID 57138470
N-[(4R,4aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-10-(2-methoxyacetyl)-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-enamide
CID 57096758
[(4R,4aR,7S,7aR,12bS)-11-hydroxy-7-[2-methylpropyl(3-phenylprop-2-enoyl)amino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 70220051
N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-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-methylphenyl)-N-(2-methylpropyl)prop-2-enamide
CID 70220323
N-[(4R,4aR,7S,7aS,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-(furan-3-yl)-N-(2-methylpropyl)prop-2-enamide
CID 67670925
N-[(4R,4aR,12bS)-9-hydroxy-10-(2-methoxyacetyl)-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide
CID 57162768
N-[(4R,4aR,7S,7aR,12bS)-9-methoxy-3-(2-oxopropyl)-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-enamide
CID 57181717
[(4R,4aR,12bS)-3-(cyclopropylmethyl)-7-[2-methylpropyl-[(E)-3-phenylprop-2-enoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-hydroxyacetate
CID 70267455
[2-[[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[3-(3-methylphenyl)prop-2-enoyl-(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 57153410
[(4R,4aR,7S,7aS,12bS)-7-[3-(furan-3-yl)prop-2-enoyl-(2-methylpropyl)amino]-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 67671763
[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-7-[2-methylpropyl(3-phenylprop-2-enoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 70217859

Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aR,12bS)-9-hydroxy-10-(2-methoxyacetyl)-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-enamide?
The IUPAC name of N-[(4R,4aR,12bS)-9-hydroxy-10-(2-methoxyacetyl)-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-enamide (CID 57017136) is N-[(4R,4aR,12bS)-9-hydroxy-10-(2-methoxyacetyl)-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-enamide.
What is the SMILES notation for N-[(4R,4aR,12bS)-9-hydroxy-10-(2-methoxyacetyl)-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-enamide?
The canonical SMILES for N-[(4R,4aR,12bS)-9-hydroxy-10-(2-methoxyacetyl)-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-enamide is C=CCN1CC[C@]23c4c5cc(C(=O)COC)c(O)c4OC2C(N(CC(C)C)C(=O)C=Cc2ccccc2)CC[C@H]3[C@H]1C5.
What is the InChIKey of N-[(4R,4aR,12bS)-9-hydroxy-10-(2-methoxyacetyl)-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-enamide?
The InChIKey is JBDLTNQHBOAVIE-FBVRBKPBSA-N. The full InChI is InChI=1S/C35H42N2O5/c1-5-16-36-17-15-35-26-12-13-27(37(20-22(2)3)30(39)14-11-23-9-7-6-8-10-23)34(35)42-33-31(35)24(19-28(26)36)18-25(32(33)40)29(38)21-41-4/h5-11,14,18,22,26-28,34,40H,1,12-13,15-17,19-21H2,2-4H3/t26-,27?,28+,34?,35-/m0/s1.
What are the key properties of N-[(4R,4aR,12bS)-9-hydroxy-10-(2-methoxyacetyl)-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-enamide?
N-[(4R,4aR,12bS)-9-hydroxy-10-(2-methoxyacetyl)-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-enamide has a molecular weight of 570.73 g/mol, XLogP of 5.01, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,4aR,12bS)-9-hydroxy-10-(2-methoxyacetyl)-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-enamide is sourced from PubChem (CID 57017136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).