(E)-N-[(4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-butyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

C34H39F3N2O4 — CID 70267239

IUPAC(E)-N-[(4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-butyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESC=CCN1CC[C@]23c4c5ccc(OC)c4OC2C(N(CCCC)C(=O)/C=C/c2cccc(C(F)(F)F)c2)CC[C@@]3(O)[C@H]1C5
InChIInChI=1S/C34H39F3N2O4/c1-4-6-18-39(28(40)13-10-22-8-7-9-24(20-22)34(35,36)37)25-14-15-33(41)27-21-23-11-12-26(42-3)30-29(23)32(33,31(25)43-30)16-19-38(27)17-5-2/h5,7-13,20,25,27,31,41H,2,4,6,14-19,21H2,1,3H3/b13-10+/t25?,27-,31?,32+,33-/m1/s1
InChIKeyHVDFBFYUCPVAQX-UUPYIAHHSA-N
MW596.69 g/mol
LogP5.76
Rot. Bonds9

About (E)-N-[(4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-butyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[(4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-butyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 70267239) has the molecular formula C34H39F3N2O4 and a molecular weight of 596.69 g/mol. Its IUPAC name is (E)-N-[(4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-butyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-butyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID70267239
Molecular FormulaC34H39F3N2O4
Molecular Weight596.69 g/mol
Exact Mass596.29
IUPAC Name(E)-N-[(4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-butyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESC=CCN1CC[C@]23c4c5ccc(OC)c4OC2C(N(CCCC)C(=O)/C=C/c2cccc(C(F)(F)F)c2)CC[C@@]3(O)[C@H]1C5
InChIInChI=1S/C34H39F3N2O4/c1-4-6-18-39(28(40)13-10-22-8-7-9-24(20-22)34(35,36)37)25-14-15-33(41)27-21-23-11-12-26(42-3)30-29(23)32(33,31(25)43-30)16-19-38(27)17-5-2/h5,7-13,20,25,27,31,41H,2,4,6,14-19,21H2,1,3H3/b13-10+/t25?,27-,31?,32+,33-/m1/s1
InChIKeyHVDFBFYUCPVAQX-UUPYIAHHSA-N
XLogP5.76
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.69
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

N-[(4R,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-(3-phenylpropyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 54179706
(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
(4R,4aS,7R,7aR,12bS)-9-methoxy-7-[pentyl(6-phenylhexyl)amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 70267990
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
N-[(4R,4aS,12bS)-4a-hydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 57067428
(E)-N-[(4R,4aS,12bR)-1,4a,9-trihydroxy-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 70217767
N-[(4R,4aS,12bS)-4a,9-dihydroxy-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]propanamide
CID 70220429
[(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
[(4R,4aS,12bS)-4a-acetyloxy-3-(cyclopropylmethyl)-7-[2-methylpropyl-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 57248590
(E)-N-[(4R,4aS,12bS)-4a-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-phenylprop-2-enamide
CID 70220236
(Z)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
CID 70220375
(E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
CID 69023702

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-butyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[(4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-butyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 70267239) is (E)-N-[(4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-butyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-butyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-butyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is C=CCN1CC[C@]23c4c5ccc(OC)c4OC2C(N(CCCC)C(=O)/C=C/c2cccc(C(F)(F)F)c2)CC[C@@]3(O)[C@H]1C5.
What is the InChIKey of (E)-N-[(4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-butyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is HVDFBFYUCPVAQX-UUPYIAHHSA-N. The full InChI is InChI=1S/C34H39F3N2O4/c1-4-6-18-39(28(40)13-10-22-8-7-9-24(20-22)34(35,36)37)25-14-15-33(41)27-21-23-11-12-26(42-3)30-29(23)32(33,31(25)43-30)16-19-38(27)17-5-2/h5,7-13,20,25,27,31,41H,2,4,6,14-19,21H2,1,3H3/b13-10+/t25?,27-,31?,32+,33-/m1/s1.
What are the key properties of (E)-N-[(4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-butyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[(4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-butyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 596.69 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-butyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 70267239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).