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

C34H40N2O5 — CID 57224283

IUPACN-[(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
SMILESC=CCN1CC[C@]23c4c5cc(C(=O)CO)c(O)c4OC2C(N(CC(C)C)C(=O)C=Cc2ccccc2)CC[C@H]3[C@H]1C5
InChIInChI=1S/C34H40N2O5/c1-4-15-35-16-14-34-25-11-12-26(36(19-21(2)3)29(39)13-10-22-8-6-5-7-9-22)33(34)41-32-30(34)23(18-27(25)35)17-24(31(32)40)28(38)20-37/h4-10,13,17,21,25-27,33,37,40H,1,11-12,14-16,18-20H2,2-3H3/t25-,26?,27+,33?,34-/m0/s1
InChIKeyHEEJOBUOGMFDIK-OBZULFCDSA-N
MW556.70 g/mol
LogP4.36
Rot. Bonds9

About 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

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 (PubChem CID 57224283) has the molecular formula C34H40N2O5 and a molecular weight of 556.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID57224283
Molecular FormulaC34H40N2O5
Molecular Weight556.70 g/mol
Exact Mass556.29
IUPAC NameN-[(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
SMILESC=CCN1CC[C@]23c4c5cc(C(=O)CO)c(O)c4OC2C(N(CC(C)C)C(=O)C=Cc2ccccc2)CC[C@H]3[C@H]1C5
InChIInChI=1S/C34H40N2O5/c1-4-15-35-16-14-34-25-11-12-26(36(19-21(2)3)29(39)13-10-22-8-6-5-7-9-22)33(34)41-32-30(34)23(18-27(25)35)17-24(31(32)40)28(38)20-37/h4-10,13,17,21,25-27,33,37,40H,1,11-12,14-16,18-20H2,2-3H3/t25-,26?,27+,33?,34-/m0/s1
InChIKeyHEEJOBUOGMFDIK-OBZULFCDSA-N
XLogP4.36
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.70
LogP ≤ 54.36
H-Bond Donors ≤ 52
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-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 with MolForge

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Related Compounds

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
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
[(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
[(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
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
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,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,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
N-[(4R,4aR,7R,7aS,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-(furan-3-yl)-N-(2-methylpropyl)prop-2-enamide
CID 67671298
[(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
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCN1CC[C@]23c4c5cc(C(=O)CO)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-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?
The InChIKey is HEEJOBUOGMFDIK-OBZULFCDSA-N. The full InChI is InChI=1S/C34H40N2O5/c1-4-15-35-16-14-34-25-11-12-26(36(19-21(2)3)29(39)13-10-22-8-6-5-7-9-22)33(34)41-32-30(34)23(18-27(25)35)17-24(31(32)40)28(38)20-37/h4-10,13,17,21,25-27,33,37,40H,1,11-12,14-16,18-20H2,2-3H3/t25-,26?,27+,33?,34-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 556.70 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 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-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 is sourced from PubChem (CID 57224283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).