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

C39H41F3N2O4 — CID 54179706

IUPACN-[(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
SMILESO=C(C=Cc1cccc(C(F)(F)F)c1)N(CCCc1ccccc1)C1CCC2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)C1O5
InChIInChI=1S/C39H41F3N2O4/c40-39(41,42)29-10-4-8-26(22-29)13-16-33(46)44(20-5-9-25-6-2-1-3-7-25)30-17-18-38(47)32-23-28-14-15-31(45)35-34(28)37(38,36(30)48-35)19-21-43(32)24-27-11-12-27/h1-4,6-8,10,13-16,22,27,30,32,36,45,47H,5,9,11-12,17-21,23-24H2/t30?,32-,36?,37+,38?/m1/s1
InChIKeyPAXZXPNCTAJOAN-XYWDUEBRSA-N
MW658.76 g/mol
LogP6.52
Rot. Bonds9

About 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

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 (PubChem CID 54179706) has the molecular formula C39H41F3N2O4 and a molecular weight of 658.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID54179706
Molecular FormulaC39H41F3N2O4
Molecular Weight658.76 g/mol
Exact Mass658.30
IUPAC NameN-[(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
SMILESO=C(C=Cc1cccc(C(F)(F)F)c1)N(CCCc1ccccc1)C1CCC2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)C1O5
InChIInChI=1S/C39H41F3N2O4/c40-39(41,42)29-10-4-8-26(22-29)13-16-33(46)44(20-5-9-25-6-2-1-3-7-25)30-17-18-38(47)32-23-28-14-15-31(45)35-34(28)37(38,36(30)48-35)19-21-43(32)24-27-11-12-27/h1-4,6-8,10,13-16,22,27,30,32,36,45,47H,5,9,11-12,17-21,23-24H2/t30?,32-,36?,37+,38?/m1/s1
InChIKeyPAXZXPNCTAJOAN-XYWDUEBRSA-N
XLogP6.52
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.76
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-chlorophenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 140676140
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)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-enamide
CID 57143976
(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
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]-3-(3-methylphenyl)-N-(2-methylpropyl)prop-2-enamide
CID 54044052
(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]-N-methyl-2-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 70222261
(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,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
(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[4-phenylbutyl(6-phenylhexyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 70268100
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
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-(cyclohexylmethyl)-6-phenylhexanamide
CID 54081391

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(C=Cc1cccc(C(F)(F)F)c1)N(CCCc1ccccc1)C1CCC2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)C1O5.
What is the InChIKey of 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?
The InChIKey is PAXZXPNCTAJOAN-XYWDUEBRSA-N. The full InChI is InChI=1S/C39H41F3N2O4/c40-39(41,42)29-10-4-8-26(22-29)13-16-33(46)44(20-5-9-25-6-2-1-3-7-25)30-17-18-38(47)32-23-28-14-15-31(45)35-34(28)37(38,36(30)48-35)19-21-43(32)24-27-11-12-27/h1-4,6-8,10,13-16,22,27,30,32,36,45,47H,5,9,11-12,17-21,23-24H2/t30?,32-,36?,37+,38?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 658.76 g/mol, XLogP of 6.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54179706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).