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

C32H36N2O5 — CID 57257447

IUPAC3-[(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
SMILESC=C(CN1CC[C@]23c4c5ccc(OC)c4O[C@H]2[C@H](N(C)C(=O)C=Cc2ccccc2)CC[C@H]3[C@H]1C5)OC(C)=O
InChIInChI=1S/C32H36N2O5/c1-20(38-21(2)35)19-34-17-16-32-24-12-13-25(33(3)28(36)15-10-22-8-6-5-7-9-22)31(32)39-30-27(37-4)14-11-23(29(30)32)18-26(24)34/h5-11,14-15,24-26,31H,1,12-13,16-19H2,2-4H3/t24-,25+,26+,31-,32-/m0/s1
InChIKeyYVUZPKIMNIOQMK-UHKLGTQUSA-N
MW528.65 g/mol
LogP4.35
Rot. Bonds7

About 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

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 (PubChem CID 57257447) has the molecular formula C32H36N2O5 and a molecular weight of 528.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID57257447
Molecular FormulaC32H36N2O5
Molecular Weight528.65 g/mol
Exact Mass528.26
IUPAC Name3-[(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
SMILESC=C(CN1CC[C@]23c4c5ccc(OC)c4O[C@H]2[C@H](N(C)C(=O)C=Cc2ccccc2)CC[C@H]3[C@H]1C5)OC(C)=O
InChIInChI=1S/C32H36N2O5/c1-20(38-21(2)35)19-34-17-16-32-24-12-13-25(33(3)28(36)15-10-22-8-6-5-7-9-22)31(32)39-30-27(37-4)14-11-23(29(30)32)18-26(24)34/h5-11,14-15,24-26,31H,1,12-13,16-19H2,2-4H3/t24-,25+,26+,31-,32-/m0/s1
InChIKeyYVUZPKIMNIOQMK-UHKLGTQUSA-N
XLogP4.35
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 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)-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]methyl]cyclopropyl] acetate
CID 57113876
[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)-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
3-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-7-[methyl(3-phenylprop-2-ynoyl)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 56994575
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
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,7S,7aR,12bS)-7-[3-(furan-3-yl)prop-2-enoyl-(2-methylpropyl)amino]-9-hydroxy-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 57115889
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]-N-methyl-3-(3-methylphenyl)prop-2-enamide
CID 70220335
(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
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(CN1CC[C@]23c4c5ccc(OC)c4O[C@H]2[C@H](N(C)C(=O)C=Cc2ccccc2)CC[C@H]3[C@H]1C5)OC(C)=O.
What is the InChIKey of 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?
The InChIKey is YVUZPKIMNIOQMK-UHKLGTQUSA-N. The full InChI is InChI=1S/C32H36N2O5/c1-20(38-21(2)35)19-34-17-16-32-24-12-13-25(33(3)28(36)15-10-22-8-6-5-7-9-22)31(32)39-30-27(37-4)14-11-23(29(30)32)18-26(24)34/h5-11,14-15,24-26,31H,1,12-13,16-19H2,2-4H3/t24-,25+,26+,31-,32-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 528.65 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57257447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).