(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

C30H31F3N2O5 — CID 70217767

IUPAC(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
SMILESC=CCN1CC(O)[C@]23c4c5ccc(O)c4OC2C(N(C)C(=O)/C=C/c2cccc(C(F)(F)F)c2)CC[C@@]3(O)[C@H]1C5
InChIInChI=1S/C30H31F3N2O5/c1-3-13-35-16-23(37)29-25-18-8-9-21(36)26(25)40-27(29)20(11-12-28(29,39)22(35)15-18)34(2)24(38)10-7-17-5-4-6-19(14-17)30(31,32)33/h3-10,14,20,22-23,27,36-37,39H,1,11-13,15-16H2,2H3/b10-7+/t20?,22-,23?,27?,28-,29+/m1/s1
InChIKeyPLWLOQHWAYUGEB-LWLZGPBVSA-N
MW556.58 g/mol
LogP3.26
Rot. Bonds5

About (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

(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 (PubChem CID 70217767) has the molecular formula C30H31F3N2O5 and a molecular weight of 556.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70217767
Molecular FormulaC30H31F3N2O5
Molecular Weight556.58 g/mol
Exact Mass556.22
IUPAC Name(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
SMILESC=CCN1CC(O)[C@]23c4c5ccc(O)c4OC2C(N(C)C(=O)/C=C/c2cccc(C(F)(F)F)c2)CC[C@@]3(O)[C@H]1C5
InChIInChI=1S/C30H31F3N2O5/c1-3-13-35-16-23(37)29-25-18-8-9-21(36)26(25)40-27(29)20(11-12-28(29,39)22(35)15-18)34(2)24(38)10-7-17-5-4-6-19(14-17)30(31,32)33/h3-10,14,20,22-23,27,36-37,39H,1,11-13,15-16H2,2H3/b10-7+/t20?,22-,23?,27?,28-,29+/m1/s1
InChIKeyPLWLOQHWAYUGEB-LWLZGPBVSA-N
XLogP3.26
TPSA93.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.58
LogP ≤ 53.26
H-Bond Donors ≤ 53
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 (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 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
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
(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
(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
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-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 44588700
[(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
(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,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)-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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCN1CC(O)[C@]23c4c5ccc(O)c4OC2C(N(C)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,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?
The InChIKey is PLWLOQHWAYUGEB-LWLZGPBVSA-N. The full InChI is InChI=1S/C30H31F3N2O5/c1-3-13-35-16-23(37)29-25-18-8-9-21(36)26(25)40-27(29)20(11-12-28(29,39)22(35)15-18)34(2)24(38)10-7-17-5-4-6-19(14-17)30(31,32)33/h3-10,14,20,22-23,27,36-37,39H,1,11-13,15-16H2,2H3/b10-7+/t20?,22-,23?,27?,28-,29+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 556.58 g/mol, XLogP of 3.26, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70217767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).