[2-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-7-[methyl(3-phenylprop-2-enoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate

C36H38N2O5 — CID 57247163

IUPAC[2-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-7-[methyl(3-phenylprop-2-enoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate
SMILESCC(=O)OC(CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](N(C)C(=O)C=Cc2ccccc2)CC[C@H]3[C@H]1C5)c1ccccc1
InChIInChI=1S/C36H38N2O5/c1-23(39)42-31(25-11-7-4-8-12-25)22-38-20-19-36-27-15-16-28(37(2)32(41)18-13-24-9-5-3-6-10-24)35(36)43-34-30(40)17-14-26(33(34)36)21-29(27)38/h3-14,17-18,27-29,31,35,40H,15-16,19-22H2,1-2H3/t27-,28+,29+,31?,35-,36-/m0/s1
InChIKeyJEPHMHUJDCFHEH-ZJOAAECVSA-N
MW578.71 g/mol
LogP5.28
Rot. Bonds7

About [2-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-7-[methyl(3-phenylprop-2-enoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate

[2-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-7-[methyl(3-phenylprop-2-enoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate (PubChem CID 57247163) has the molecular formula C36H38N2O5 and a molecular weight of 578.71 g/mol. Its IUPAC name is [2-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-7-[methyl(3-phenylprop-2-enoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate.

Molecular Properties

Compound Name[2-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-7-[methyl(3-phenylprop-2-enoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate
PubChem CID57247163
Molecular FormulaC36H38N2O5
Molecular Weight578.71 g/mol
Exact Mass578.28
IUPAC Name[2-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-7-[methyl(3-phenylprop-2-enoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate
SMILESCC(=O)OC(CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](N(C)C(=O)C=Cc2ccccc2)CC[C@H]3[C@H]1C5)c1ccccc1
InChIInChI=1S/C36H38N2O5/c1-23(39)42-31(25-11-7-4-8-12-25)22-38-20-19-36-27-15-16-28(37(2)32(41)18-13-24-9-5-3-6-10-24)35(36)43-34-30(40)17-14-26(33(34)36)21-29(27)38/h3-14,17-18,27-29,31,35,40H,15-16,19-22H2,1-2H3/t27-,28+,29+,31?,35-,36-/m0/s1
InChIKeyJEPHMHUJDCFHEH-ZJOAAECVSA-N
XLogP5.28
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.71
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-7-[methyl(3-phenylprop-2-enoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate with MolForge

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Related Compounds

[2-[(4R,4aR,7S,7aR,12bS)-9-methoxy-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-3-yl]-1-phenylethyl] acetate
CID 57085684
[2-[(4R,4aR,7S,7aR,12bS)-7-[3-(furan-3-yl)prop-2-enoyl-methylamino]-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate
CID 57108285
[2-[(4R,4aR,7R,7aR,12bS)-7-[3-(furan-3-yl)prop-2-enoyl-methylamino]-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate
CID 57219107
[2-[(4R,4aR,7R,7aR,12bS)-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-3-yl]-1-phenylethyl] acetate
CID 57155273
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
3-[(4R,4aR,7R,7aR,12bS)-9-methoxy-7-[methyl(3-phenylprop-2-enoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]prop-1-en-2-yl acetate
CID 57257447
[2-[(4R,4aR,7S,7aR,12bS)-7-[3-(furan-3-yl)prop-2-enoyl-(2-methylpropyl)amino]-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate
CID 57202219
[2-[(4R,4aR,7S,7aR,12bS)-9-hydroxy-7-[2-methylpropyl(3-phenylprop-2-ynoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate
CID 57217726
(E)-N-[(4R,4aR,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-(trifluoromethoxy)phenyl]prop-2-enamide
CID 70220030
(E)-N-[(4S,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-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 59934018
[2-[[(4R,4aR,7R,7aR,12bS)-7-[3-(furan-3-yl)prop-2-enoyl-methylamino]-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropyl] acetate
CID 57092086
[2-[(4R,4aR,7R,7aR,12bS)-7-[benzylsulfonyl(methyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate
CID 57266404

Frequently Asked Questions

What is the IUPAC name of [2-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-7-[methyl(3-phenylprop-2-enoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate?
The IUPAC name of [2-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-7-[methyl(3-phenylprop-2-enoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate (CID 57247163) is [2-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-7-[methyl(3-phenylprop-2-enoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate.
What is the SMILES notation for [2-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-7-[methyl(3-phenylprop-2-enoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate?
The canonical SMILES for [2-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-7-[methyl(3-phenylprop-2-enoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate is CC(=O)OC(CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](N(C)C(=O)C=Cc2ccccc2)CC[C@H]3[C@H]1C5)c1ccccc1.
What is the InChIKey of [2-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-7-[methyl(3-phenylprop-2-enoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate?
The InChIKey is JEPHMHUJDCFHEH-ZJOAAECVSA-N. The full InChI is InChI=1S/C36H38N2O5/c1-23(39)42-31(25-11-7-4-8-12-25)22-38-20-19-36-27-15-16-28(37(2)32(41)18-13-24-9-5-3-6-10-24)35(36)43-34-30(40)17-14-26(33(34)36)21-29(27)38/h3-14,17-18,27-29,31,35,40H,15-16,19-22H2,1-2H3/t27-,28+,29+,31?,35-,36-/m0/s1.
What are the key properties of [2-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-7-[methyl(3-phenylprop-2-enoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate?
[2-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-7-[methyl(3-phenylprop-2-enoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate has a molecular weight of 578.71 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-7-[methyl(3-phenylprop-2-enoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate is sourced from PubChem (CID 57247163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).