(E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide

C28H29F3N2O5 — CID 70217669

IUPAC(E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESCN(C(=O)/C=C/c1cccc(OC(F)(F)F)c1)C1CCC2Oc3c(O)ccc4c3[C@@]23CCN(C)[C@H](C4)[C@]13O
InChIInChI=1S/C28H29F3N2O5/c1-32-13-12-26-22-10-9-20(27(26,36)21(32)15-17-7-8-19(34)25(37-22)24(17)26)33(2)23(35)11-6-16-4-3-5-18(14-16)38-28(29,30)31/h3-8,11,14,20-22,34,36H,9-10,12-13,15H2,1-2H3/b11-6+/t20?,21-,22?,26-,27-/m1/s1
InChIKeyWSWRQMJRNLLHSV-JXEGVCDCSA-N
MW530.54 g/mol
LogP3.62
Rot. Bonds4

About (E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide

(E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide (PubChem CID 70217669) has the molecular formula C28H29F3N2O5 and a molecular weight of 530.54 g/mol. Its IUPAC name is (E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide
PubChem CID70217669
Molecular FormulaC28H29F3N2O5
Molecular Weight530.54 g/mol
Exact Mass530.20
IUPAC Name(E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESCN(C(=O)/C=C/c1cccc(OC(F)(F)F)c1)C1CCC2Oc3c(O)ccc4c3[C@@]23CCN(C)[C@H](C4)[C@]13O
InChIInChI=1S/C28H29F3N2O5/c1-32-13-12-26-22-10-9-20(27(26,36)21(32)15-17-7-8-19(34)25(37-22)24(17)26)33(2)23(35)11-6-16-4-3-5-18(14-16)38-28(29,30)31/h3-8,11,14,20-22,34,36H,9-10,12-13,15H2,1-2H3/b11-6+/t20?,21-,22?,26-,27-/m1/s1
InChIKeyWSWRQMJRNLLHSV-JXEGVCDCSA-N
XLogP3.62
TPSA82.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.54
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

(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
(E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide
CID 70219825
(E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
CID 70220549
(E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide
CID 70220113
(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
[(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
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
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,12bR)-4a-(dimethylamino)-9-hydroxy-3-prop-2-enyl-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 70218123
(E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3,5-dimethyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide
CID 70221865
(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
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 (E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide (CID 70217669) is (E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide is CN(C(=O)/C=C/c1cccc(OC(F)(F)F)c1)C1CCC2Oc3c(O)ccc4c3[C@@]23CCN(C)[C@H](C4)[C@]13O.
What is the InChIKey of (E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide?
The InChIKey is WSWRQMJRNLLHSV-JXEGVCDCSA-N. The full InChI is InChI=1S/C28H29F3N2O5/c1-32-13-12-26-22-10-9-20(27(26,36)21(32)15-17-7-8-19(34)25(37-22)24(17)26)33(2)23(35)11-6-16-4-3-5-18(14-16)38-28(29,30)31/h3-8,11,14,20-22,34,36H,9-10,12-13,15H2,1-2H3/b11-6+/t20?,21-,22?,26-,27-/m1/s1.
What are the key properties of (E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide?
(E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 530.54 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 70217669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).