[(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-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-11-yl] acetate

C33H40N2O5 — CID 70221322

IUPAC[(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-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-11-yl] acetate
SMILESCOc1cc(OC(C)=O)c2c3c1O[C@H]1[C@H](N(CC(C)C)C(=O)C=Cc4ccccc4)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIInChI=1S/C33H40N2O5/c1-20(2)19-35(29(37)14-11-22-9-7-6-8-10-22)25-13-12-24-26-17-23-27(39-21(3)36)18-28(38-5)31-30(23)33(24,32(25)40-31)15-16-34(26)4/h6-11,14,18,20,24-26,32H,12-13,15-17,19H2,1-5H3/t24-,25+,26+,32-,33-/m0/s1
InChIKeyRJIOJYCMSZALJK-OSJXVIOSSA-N
MW544.69 g/mol
LogP4.86
Rot. Bonds7

About [(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-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-11-yl] acetate

[(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-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-11-yl] acetate (PubChem CID 70221322) has the molecular formula C33H40N2O5 and a molecular weight of 544.69 g/mol. Its IUPAC name is [(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-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-11-yl] acetate.

Molecular Properties

Compound Name[(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-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-11-yl] acetate
PubChem CID70221322
Molecular FormulaC33H40N2O5
Molecular Weight544.69 g/mol
Exact Mass544.29
IUPAC Name[(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-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-11-yl] acetate
SMILESCOc1cc(OC(C)=O)c2c3c1O[C@H]1[C@H](N(CC(C)C)C(=O)C=Cc4ccccc4)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIInChI=1S/C33H40N2O5/c1-20(2)19-35(29(37)14-11-22-9-7-6-8-10-22)25-13-12-24-26-17-23-27(39-21(3)36)18-28(38-5)31-30(23)33(24,32(25)40-31)15-16-34(26)4/h6-11,14,18,20,24-26,32H,12-13,15-17,19H2,1-5H3/t24-,25+,26+,32-,33-/m0/s1
InChIKeyRJIOJYCMSZALJK-OSJXVIOSSA-N
XLogP4.86
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.69
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-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-11-yl] acetate with MolForge

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Related Compounds

[(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
[(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
[(4R,4aR,7R,7aR,12bS)-9-hydroxy-7-[3-(3-methylphenyl)prop-2-enoyl-(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 70221045
[(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-7-[2-methylpropyl-[3-[3-(trifluoromethyl)phenyl]prop-2-enyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
CID 67659348
[(4R,4aR,7S,7aR,12bS)-7-[[(E)-3-(furan-3-yl)prop-2-enoyl]-(2-methylpropyl)amino]-9-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
CID 22884739
[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-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-11-yl] acetate
CID 70219591
[(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,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
[(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
[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-methyl-7-[methyl-[3-(3-methylphenyl)prop-2-enoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 70219691
[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-7-[[(E)-3-(furan-3-yl)prop-2-enoyl]-(2-methylpropyl)amino]-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 22884456
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

Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-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-11-yl] acetate?
The IUPAC name of [(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-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-11-yl] acetate (CID 70221322) is [(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-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-11-yl] acetate.
What is the SMILES notation for [(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-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-11-yl] acetate?
The canonical SMILES for [(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-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-11-yl] acetate is COc1cc(OC(C)=O)c2c3c1O[C@H]1[C@H](N(CC(C)C)C(=O)C=Cc4ccccc4)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341.
What is the InChIKey of [(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-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-11-yl] acetate?
The InChIKey is RJIOJYCMSZALJK-OSJXVIOSSA-N. The full InChI is InChI=1S/C33H40N2O5/c1-20(2)19-35(29(37)14-11-22-9-7-6-8-10-22)25-13-12-24-26-17-23-27(39-21(3)36)18-28(38-5)31-30(23)33(24,32(25)40-31)15-16-34(26)4/h6-11,14,18,20,24-26,32H,12-13,15-17,19H2,1-5H3/t24-,25+,26+,32-,33-/m0/s1.
What are the key properties of [(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-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-11-yl] acetate?
[(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-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-11-yl] acetate has a molecular weight of 544.69 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-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-11-yl] acetate is sourced from PubChem (CID 70221322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).