N-[(4R,4aR,7aS,12bS)-3-(2-methylpropyl)-3-prop-2-enyl-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-8a-yl]-3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enamide

C33H40F3N2O3+ — CID 56984219

IUPACN-[(4R,4aR,7aS,12bS)-3-(2-methylpropyl)-3-prop-2-enyl-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-8a-yl]-3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enamide
SMILESC=CC[N+]1(CC(C)C)CC[C@]23C4C5=CC=CC4(NC(=O)C(=C(O)c4ccccc4)C(F)(F)F)O[C@H]2CCC[C@H]3[C@H]1C5
InChIInChI=1S/C33H39F3N2O3/c1-4-17-38(20-21(2)3)18-16-31-24-13-8-14-26(31)41-32(15-9-12-23(29(31)32)19-25(24)38)37-30(40)27(33(34,35)36)28(39)22-10-6-5-7-11-22/h4-7,9-12,15,21,24-26,29H,1,8,13-14,16-20H2,2-3H3,(H-,37,39,40)/p+1/t24-,25+,26-,29?,31+,32?,38?/m0/s1
InChIKeyUCRTUEJZNYLILB-GNXUSDRVSA-O
MW569.69 g/mol
LogP6.46
Rot. Bonds7

About N-[(4R,4aR,7aS,12bS)-3-(2-methylpropyl)-3-prop-2-enyl-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-8a-yl]-3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enamide

N-[(4R,4aR,7aS,12bS)-3-(2-methylpropyl)-3-prop-2-enyl-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-8a-yl]-3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enamide (PubChem CID 56984219) has the molecular formula C33H40F3N2O3+ and a molecular weight of 569.69 g/mol. Its IUPAC name is N-[(4R,4aR,7aS,12bS)-3-(2-methylpropyl)-3-prop-2-enyl-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-8a-yl]-3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(4R,4aR,7aS,12bS)-3-(2-methylpropyl)-3-prop-2-enyl-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-8a-yl]-3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enamide
PubChem CID56984219
Molecular FormulaC33H40F3N2O3+
Molecular Weight569.69 g/mol
Exact Mass569.30
IUPAC NameN-[(4R,4aR,7aS,12bS)-3-(2-methylpropyl)-3-prop-2-enyl-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-8a-yl]-3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enamide
SMILESC=CC[N+]1(CC(C)C)CC[C@]23C4C5=CC=CC4(NC(=O)C(=C(O)c4ccccc4)C(F)(F)F)O[C@H]2CCC[C@H]3[C@H]1C5
InChIInChI=1S/C33H39F3N2O3/c1-4-17-38(20-21(2)3)18-16-31-24-13-8-14-26(31)41-32(15-9-12-23(29(31)32)19-25(24)38)37-30(40)27(33(34,35)36)28(39)22-10-6-5-7-11-22/h4-7,9-12,15,21,24-26,29H,1,8,13-14,16-20H2,2-3H3,(H-,37,39,40)/p+1/t24-,25+,26-,29?,31+,32?,38?/m0/s1
InChIKeyUCRTUEJZNYLILB-GNXUSDRVSA-O
XLogP6.46
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.69
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aR,7aS,12bS)-3-(2-methylpropyl)-3-prop-2-enyl-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-8a-yl]-3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enamide?
The IUPAC name of N-[(4R,4aR,7aS,12bS)-3-(2-methylpropyl)-3-prop-2-enyl-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-8a-yl]-3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enamide (CID 56984219) is N-[(4R,4aR,7aS,12bS)-3-(2-methylpropyl)-3-prop-2-enyl-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-8a-yl]-3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enamide.
What is the SMILES notation for N-[(4R,4aR,7aS,12bS)-3-(2-methylpropyl)-3-prop-2-enyl-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-8a-yl]-3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enamide?
The canonical SMILES for N-[(4R,4aR,7aS,12bS)-3-(2-methylpropyl)-3-prop-2-enyl-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-8a-yl]-3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enamide is C=CC[N+]1(CC(C)C)CC[C@]23C4C5=CC=CC4(NC(=O)C(=C(O)c4ccccc4)C(F)(F)F)O[C@H]2CCC[C@H]3[C@H]1C5.
What is the InChIKey of N-[(4R,4aR,7aS,12bS)-3-(2-methylpropyl)-3-prop-2-enyl-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-8a-yl]-3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enamide?
The InChIKey is UCRTUEJZNYLILB-GNXUSDRVSA-O. The full InChI is InChI=1S/C33H39F3N2O3/c1-4-17-38(20-21(2)3)18-16-31-24-13-8-14-26(31)41-32(15-9-12-23(29(31)32)19-25(24)38)37-30(40)27(33(34,35)36)28(39)22-10-6-5-7-11-22/h4-7,9-12,15,21,24-26,29H,1,8,13-14,16-20H2,2-3H3,(H-,37,39,40)/p+1/t24-,25+,26-,29?,31+,32?,38?/m0/s1.
What are the key properties of N-[(4R,4aR,7aS,12bS)-3-(2-methylpropyl)-3-prop-2-enyl-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-8a-yl]-3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enamide?
N-[(4R,4aR,7aS,12bS)-3-(2-methylpropyl)-3-prop-2-enyl-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-8a-yl]-3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enamide has a molecular weight of 569.69 g/mol, XLogP of 6.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,4aR,7aS,12bS)-3-(2-methylpropyl)-3-prop-2-enyl-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-8a-yl]-3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enamide is sourced from PubChem (CID 56984219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).