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

C32H33F3N2O5 — CID 70220959

IUPAC[(4R,4aS,12bS)-9-hydroxy-7-[methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate
SMILESC=CCN1CC[C@]23c4c5ccc(O)c4OC2C(N(C)C(=O)/C=C/c2ccc(C(F)(F)F)cc2)CC[C@@]3(OC(C)=O)[C@H]1C5
InChIInChI=1S/C32H33F3N2O5/c1-4-16-37-17-15-30-27-21-8-11-24(39)28(27)41-29(30)23(13-14-31(30,25(37)18-21)42-19(2)38)36(3)26(40)12-7-20-5-9-22(10-6-20)32(33,34)35/h4-12,23,25,29,39H,1,13-18H2,2-3H3/b12-7+/t23?,25-,29?,30+,31-/m1/s1
InChIKeyMHGMRNQARHRWJD-YEZAIJIYSA-N
MW582.62 g/mol
LogP4.86
Rot. Bonds6

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

[(4R,4aS,12bS)-9-hydroxy-7-[methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate (PubChem CID 70220959) has the molecular formula C32H33F3N2O5 and a molecular weight of 582.62 g/mol. Its IUPAC name is [(4R,4aS,12bS)-9-hydroxy-7-[methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate.

Molecular Properties

Compound Name[(4R,4aS,12bS)-9-hydroxy-7-[methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate
PubChem CID70220959
Molecular FormulaC32H33F3N2O5
Molecular Weight582.62 g/mol
Exact Mass582.23
IUPAC Name[(4R,4aS,12bS)-9-hydroxy-7-[methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate
SMILESC=CCN1CC[C@]23c4c5ccc(O)c4OC2C(N(C)C(=O)/C=C/c2ccc(C(F)(F)F)cc2)CC[C@@]3(OC(C)=O)[C@H]1C5
InChIInChI=1S/C32H33F3N2O5/c1-4-16-37-17-15-30-27-21-8-11-24(39)28(27)41-29(30)23(13-14-31(30,25(37)18-21)42-19(2)38)36(3)26(40)12-7-20-5-9-22(10-6-20)32(33,34)35/h4-12,23,25,29,39H,1,13-18H2,2-3H3/b12-7+/t23?,25-,29?,30+,31-/m1/s1
InChIKeyMHGMRNQARHRWJD-YEZAIJIYSA-N
XLogP4.86
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.62
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

(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,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
(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
[(4R,4aS,12bS)-4a-acetyloxy-3-(cyclopropylmethyl)-7-[2-methylpropyl-[(E)-3-[4-(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 70219857
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
[(4R,4aS,12bS)-9-hydroxy-7-[2-methylpropyl-[(E)-3-phenylprop-2-enoyl]amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate
CID 70220189
(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-(4-bromothiophen-2-yl)-N-methylprop-2-enamide
CID 70221160
(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
(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
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-(4-bromophenyl)-N-methylprop-2-enamide
CID 91100810

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,12bS)-9-hydroxy-7-[methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate?
The IUPAC name of [(4R,4aS,12bS)-9-hydroxy-7-[methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate (CID 70220959) is [(4R,4aS,12bS)-9-hydroxy-7-[methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate.
What is the SMILES notation for [(4R,4aS,12bS)-9-hydroxy-7-[methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate?
The canonical SMILES for [(4R,4aS,12bS)-9-hydroxy-7-[methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate is C=CCN1CC[C@]23c4c5ccc(O)c4OC2C(N(C)C(=O)/C=C/c2ccc(C(F)(F)F)cc2)CC[C@@]3(OC(C)=O)[C@H]1C5.
What is the InChIKey of [(4R,4aS,12bS)-9-hydroxy-7-[methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate?
The InChIKey is MHGMRNQARHRWJD-YEZAIJIYSA-N. The full InChI is InChI=1S/C32H33F3N2O5/c1-4-16-37-17-15-30-27-21-8-11-24(39)28(27)41-29(30)23(13-14-31(30,25(37)18-21)42-19(2)38)36(3)26(40)12-7-20-5-9-22(10-6-20)32(33,34)35/h4-12,23,25,29,39H,1,13-18H2,2-3H3/b12-7+/t23?,25-,29?,30+,31-/m1/s1.
What are the key properties of [(4R,4aS,12bS)-9-hydroxy-7-[methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate?
[(4R,4aS,12bS)-9-hydroxy-7-[methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate has a molecular weight of 582.62 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,12bS)-9-hydroxy-7-[methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate is sourced from PubChem (CID 70220959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).