N-[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-3-(2-methylpropyl)-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

C34H42F3N2O3+ — CID 56989920

IUPACN-[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-3-(2-methylpropyl)-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
SMILESCC(C)C[N+]1(CC2CC2)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/C34H41F3N2O3/c1-21(2)19-39(20-22-13-14-22)17-16-32-25-11-6-12-27(32)42-33(15-7-10-24(30(32)33)18-26(25)39)38-31(41)28(34(35,36)37)29(40)23-8-4-3-5-9-23/h3-5,7-10,15,21-22,25-27,30H,6,11-14,16-20H2,1-2H3,(H-,38,40,41)/p+1/t25-,26+,27-,30?,32+,33?,39?/m0/s1
InChIKeyHHNOSWPDTBFQNH-JWBNYBIASA-O
MW583.72 g/mol
LogP6.69
Rot. Bonds7

About N-[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-3-(2-methylpropyl)-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-(cyclopropylmethyl)-3-(2-methylpropyl)-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 56989920) has the molecular formula C34H42F3N2O3+ and a molecular weight of 583.72 g/mol. Its IUPAC name is N-[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-3-(2-methylpropyl)-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-(cyclopropylmethyl)-3-(2-methylpropyl)-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 CID56989920
Molecular FormulaC34H42F3N2O3+
Molecular Weight583.72 g/mol
Exact Mass583.31
IUPAC NameN-[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-3-(2-methylpropyl)-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
SMILESCC(C)C[N+]1(CC2CC2)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/C34H41F3N2O3/c1-21(2)19-39(20-22-13-14-22)17-16-32-25-11-6-12-27(32)42-33(15-7-10-24(30(32)33)18-26(25)39)38-31(41)28(34(35,36)37)29(40)23-8-4-3-5-9-23/h3-5,7-10,15,21-22,25-27,30H,6,11-14,16-20H2,1-2H3,(H-,38,40,41)/p+1/t25-,26+,27-,30?,32+,33?,39?/m0/s1
InChIKeyHHNOSWPDTBFQNH-JWBNYBIASA-O
XLogP6.69
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.72
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-3-(2-methylpropyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-3-(2-methylpropyl)-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-(cyclopropylmethyl)-3-(2-methylpropyl)-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 56989920) is N-[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-3-(2-methylpropyl)-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-(cyclopropylmethyl)-3-(2-methylpropyl)-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-(cyclopropylmethyl)-3-(2-methylpropyl)-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 CC(C)C[N+]1(CC2CC2)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-(cyclopropylmethyl)-3-(2-methylpropyl)-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 HHNOSWPDTBFQNH-JWBNYBIASA-O. The full InChI is InChI=1S/C34H41F3N2O3/c1-21(2)19-39(20-22-13-14-22)17-16-32-25-11-6-12-27(32)42-33(15-7-10-24(30(32)33)18-26(25)39)38-31(41)28(34(35,36)37)29(40)23-8-4-3-5-9-23/h3-5,7-10,15,21-22,25-27,30H,6,11-14,16-20H2,1-2H3,(H-,38,40,41)/p+1/t25-,26+,27-,30?,32+,33?,39?/m0/s1.
What are the key properties of N-[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-3-(2-methylpropyl)-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-(cyclopropylmethyl)-3-(2-methylpropyl)-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 583.72 g/mol, XLogP of 6.69, 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-(cyclopropylmethyl)-3-(2-methylpropyl)-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 56989920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).