[(4R,4aS,12bS)-4a-hydroxy-7-[methyl-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate

C37H37F3N2O6 — CID 70221000

IUPAC[(4R,4aS,12bS)-4a-hydroxy-7-[methyl-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
SMILESCC(=O)Oc1ccc2c3c1OC1C(N(C)C(=O)/C=C/c4cccc(OC(F)(F)F)c4)CC[C@@]4(O)[C@@H](C2)N(CCc2ccccc2)CC[C@]314
InChIInChI=1S/C37H37F3N2O6/c1-23(43)46-29-13-12-26-22-30-36(45)17-15-28(41(2)31(44)14-11-25-9-6-10-27(21-25)48-37(38,39)40)34-35(36,32(26)33(29)47-34)18-20-42(30)19-16-24-7-4-3-5-8-24/h3-14,21,28,30,34,45H,15-20,22H2,1-2H3/b14-11+/t28?,30-,34?,35+,36-/m1/s1
InChIKeyRODGJWFGJSPMFQ-NUQOCGIZSA-N
MW662.71 g/mol
LogP5.45
Rot. Bonds8

About [(4R,4aS,12bS)-4a-hydroxy-7-[methyl-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate

[(4R,4aS,12bS)-4a-hydroxy-7-[methyl-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (PubChem CID 70221000) has the molecular formula C37H37F3N2O6 and a molecular weight of 662.71 g/mol. Its IUPAC name is [(4R,4aS,12bS)-4a-hydroxy-7-[methyl-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate.

Molecular Properties

Compound Name[(4R,4aS,12bS)-4a-hydroxy-7-[methyl-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
PubChem CID70221000
Molecular FormulaC37H37F3N2O6
Molecular Weight662.71 g/mol
Exact Mass662.26
IUPAC Name[(4R,4aS,12bS)-4a-hydroxy-7-[methyl-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
SMILESCC(=O)Oc1ccc2c3c1OC1C(N(C)C(=O)/C=C/c4cccc(OC(F)(F)F)c4)CC[C@@]4(O)[C@@H](C2)N(CCc2ccccc2)CC[C@]314
InChIInChI=1S/C37H37F3N2O6/c1-23(43)46-29-13-12-26-22-30-36(45)17-15-28(41(2)31(44)14-11-25-9-6-10-27(21-25)48-37(38,39)40)34-35(36,32(26)33(29)47-34)18-20-42(30)19-16-24-7-4-3-5-8-24/h3-14,21,28,30,34,45H,15-20,22H2,1-2H3/b14-11+/t28?,30-,34?,35+,36-/m1/s1
InChIKeyRODGJWFGJSPMFQ-NUQOCGIZSA-N
XLogP5.45
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.71
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[methyl(3-phenylprop-2-enoyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 131723002
[(4R,4aS,7aR,12bS)-4a-hydroxy-7-(N-methylanilino)-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 10301794
(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
N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3-ethoxyphenyl)-N-methylprop-2-enamide
CID 140676124
(E)-N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-phenylprop-2-enamide
CID 12072792
actinium;(E)-N-[(4S,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 59934098
(E)-N-[(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-5-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide
CID 70220644
[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[methyl(6-phenylhexyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 70266955
(E)-N-[(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide
CID 68969502
[(4R,4aS,12bS)-4a-hydroxy-7-[4-phenylbutyl(6-phenylhexyl)amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 70266987
(E)-N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 44588700
N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromo-3-fluorophenyl)-N-methylprop-2-enamide
CID 140676154

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,12bS)-4a-hydroxy-7-[methyl-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?
The IUPAC name of [(4R,4aS,12bS)-4a-hydroxy-7-[methyl-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (CID 70221000) is [(4R,4aS,12bS)-4a-hydroxy-7-[methyl-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate.
What is the SMILES notation for [(4R,4aS,12bS)-4a-hydroxy-7-[methyl-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?
The canonical SMILES for [(4R,4aS,12bS)-4a-hydroxy-7-[methyl-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate is CC(=O)Oc1ccc2c3c1OC1C(N(C)C(=O)/C=C/c4cccc(OC(F)(F)F)c4)CC[C@@]4(O)[C@@H](C2)N(CCc2ccccc2)CC[C@]314.
What is the InChIKey of [(4R,4aS,12bS)-4a-hydroxy-7-[methyl-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?
The InChIKey is RODGJWFGJSPMFQ-NUQOCGIZSA-N. The full InChI is InChI=1S/C37H37F3N2O6/c1-23(43)46-29-13-12-26-22-30-36(45)17-15-28(41(2)31(44)14-11-25-9-6-10-27(21-25)48-37(38,39)40)34-35(36,32(26)33(29)47-34)18-20-42(30)19-16-24-7-4-3-5-8-24/h3-14,21,28,30,34,45H,15-20,22H2,1-2H3/b14-11+/t28?,30-,34?,35+,36-/m1/s1.
What are the key properties of [(4R,4aS,12bS)-4a-hydroxy-7-[methyl-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?
[(4R,4aS,12bS)-4a-hydroxy-7-[methyl-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate has a molecular weight of 662.71 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,12bS)-4a-hydroxy-7-[methyl-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate is sourced from PubChem (CID 70221000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).