(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

C32H36F3N3O3 — CID 70218123

IUPAC(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
SMILESC=CCN1CC[C@]23c4c5ccc(O)c4OC2C(N(C)C(=O)/C=C/c2cccc(C(F)(F)F)c2)CC[C@@]3(N(C)C)[C@H]1C5
InChIInChI=1S/C32H36F3N3O3/c1-5-16-38-17-15-30-27-21-10-11-24(39)28(27)41-29(30)23(13-14-31(30,36(2)3)25(38)19-21)37(4)26(40)12-9-20-7-6-8-22(18-20)32(33,34)35/h5-12,18,23,25,29,39H,1,13-17,19H2,2-4H3/b12-9+/t23?,25-,29?,30+,31-/m1/s1
InChIKeyAIWZAAWEDZQOIQ-DMNAIBRTSA-N
MW567.65 g/mol
LogP4.86
Rot. Bonds6

About (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

(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 (PubChem CID 70218123) has the molecular formula C32H36F3N3O3 and a molecular weight of 567.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70218123
Molecular FormulaC32H36F3N3O3
Molecular Weight567.65 g/mol
Exact Mass567.27
IUPAC Name(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
SMILESC=CCN1CC[C@]23c4c5ccc(O)c4OC2C(N(C)C(=O)/C=C/c2cccc(C(F)(F)F)c2)CC[C@@]3(N(C)C)[C@H]1C5
InChIInChI=1S/C32H36F3N3O3/c1-5-16-38-17-15-30-27-21-10-11-24(39)28(27)41-29(30)23(13-14-31(30,36(2)3)25(38)19-21)37(4)26(40)12-9-20-7-6-8-22(18-20)32(33,34)35/h5-12,18,23,25,29,39H,1,13-17,19H2,2-4H3/b12-9+/t23?,25-,29?,30+,31-/m1/s1
InChIKeyAIWZAAWEDZQOIQ-DMNAIBRTSA-N
XLogP4.86
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.65
LogP ≤ 54.86
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,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 with MolForge

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Related Compounds

[(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
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)-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
(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
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,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
(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
(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,12bS)-2-cyano-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 70220048
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCN1CC[C@]23c4c5ccc(O)c4OC2C(N(C)C(=O)/C=C/c2cccc(C(F)(F)F)c2)CC[C@@]3(N(C)C)[C@H]1C5.
What is the InChIKey of (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?
The InChIKey is AIWZAAWEDZQOIQ-DMNAIBRTSA-N. The full InChI is InChI=1S/C32H36F3N3O3/c1-5-16-38-17-15-30-27-21-10-11-24(39)28(27)41-29(30)23(13-14-31(30,36(2)3)25(38)19-21)37(4)26(40)12-9-20-7-6-8-22(18-20)32(33,34)35/h5-12,18,23,25,29,39H,1,13-17,19H2,2-4H3/b12-9+/t23?,25-,29?,30+,31-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 567.65 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70218123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).