N-[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]-3-phenyl-2-(trifluoromethyl)but-2-enamide

C32H38F3N2O3+ — CID 56994896

IUPACN-[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]-3-phenyl-2-(trifluoromethyl)but-2-enamide
SMILESCC(=C(C(=O)NC1(O)C=CC2=C3C1O[C@H]1CCC[C@H]4[C@@H](C2)[N+](C)(CC2CC2)CC[C@]314)C(F)(F)F)c1ccccc1
InChIInChI=1S/C32H37F3N2O3/c1-19(21-7-4-3-5-8-21)26(32(33,34)35)29(38)36-31(39)14-13-22-17-24-23-9-6-10-25-30(23,27(22)28(31)40-25)15-16-37(24,2)18-20-11-12-20/h3-5,7-8,13-14,20,23-25,28,39H,6,9-12,15-18H2,1-2H3/p+1/t23-,24+,25-,28?,30+,31?,37?/m0/s1
InChIKeyRRMNEABUYUITGI-BKABNRCSSA-O
MW555.66 g/mol
LogP5.28
Rot. Bonds5

About N-[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]-3-phenyl-2-(trifluoromethyl)but-2-enamide

N-[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]-3-phenyl-2-(trifluoromethyl)but-2-enamide (PubChem CID 56994896) has the molecular formula C32H38F3N2O3+ and a molecular weight of 555.66 g/mol. Its IUPAC name is N-[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]-3-phenyl-2-(trifluoromethyl)but-2-enamide.

Molecular Properties

Compound NameN-[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]-3-phenyl-2-(trifluoromethyl)but-2-enamide
PubChem CID56994896
Molecular FormulaC32H38F3N2O3+
Molecular Weight555.66 g/mol
Exact Mass555.28
IUPAC NameN-[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]-3-phenyl-2-(trifluoromethyl)but-2-enamide
SMILESCC(=C(C(=O)NC1(O)C=CC2=C3C1O[C@H]1CCC[C@H]4[C@@H](C2)[N+](C)(CC2CC2)CC[C@]314)C(F)(F)F)c1ccccc1
InChIInChI=1S/C32H37F3N2O3/c1-19(21-7-4-3-5-8-21)26(32(33,34)35)29(38)36-31(39)14-13-22-17-24-23-9-6-10-25-30(23,27(22)28(31)40-25)15-16-37(24,2)18-20-11-12-20/h3-5,7-8,13-14,20,23-25,28,39H,6,9-12,15-18H2,1-2H3/p+1/t23-,24+,25-,28?,30+,31?,37?/m0/s1
InChIKeyRRMNEABUYUITGI-BKABNRCSSA-O
XLogP5.28
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.66
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]-3-phenyl-2-(trifluoromethyl)but-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]-3-phenyl-2-(trifluoromethyl)but-2-enamide?
The IUPAC name of N-[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]-3-phenyl-2-(trifluoromethyl)but-2-enamide (CID 56994896) is N-[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]-3-phenyl-2-(trifluoromethyl)but-2-enamide.
What is the SMILES notation for N-[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]-3-phenyl-2-(trifluoromethyl)but-2-enamide?
The canonical SMILES for N-[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]-3-phenyl-2-(trifluoromethyl)but-2-enamide is CC(=C(C(=O)NC1(O)C=CC2=C3C1O[C@H]1CCC[C@H]4[C@@H](C2)[N+](C)(CC2CC2)CC[C@]314)C(F)(F)F)c1ccccc1.
What is the InChIKey of N-[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]-3-phenyl-2-(trifluoromethyl)but-2-enamide?
The InChIKey is RRMNEABUYUITGI-BKABNRCSSA-O. The full InChI is InChI=1S/C32H37F3N2O3/c1-19(21-7-4-3-5-8-21)26(32(33,34)35)29(38)36-31(39)14-13-22-17-24-23-9-6-10-25-30(23,27(22)28(31)40-25)15-16-37(24,2)18-20-11-12-20/h3-5,7-8,13-14,20,23-25,28,39H,6,9-12,15-18H2,1-2H3/p+1/t23-,24+,25-,28?,30+,31?,37?/m0/s1.
What are the key properties of N-[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]-3-phenyl-2-(trifluoromethyl)but-2-enamide?
N-[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]-3-phenyl-2-(trifluoromethyl)but-2-enamide has a molecular weight of 555.66 g/mol, XLogP of 5.28, 5 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)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]-3-phenyl-2-(trifluoromethyl)but-2-enamide is sourced from PubChem (CID 56994896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).