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

C30H37F3N3O3+ — CID 57158807

IUPACN-[(4R,4aR,7aS,12bS)-9-hydroxy-3,3-dimethyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]-3-(dimethylamino)-3-phenyl-2-(trifluoromethyl)prop-2-enamide
SMILESCN(C)C(=C(C(=O)NC1(O)C=CC2=C3C1O[C@H]1CCC[C@H]4[C@@H](C2)[N+](C)(C)CC[C@]314)C(F)(F)F)c1ccccc1
InChIInChI=1S/C30H36F3N3O3/c1-35(2)25(18-9-6-5-7-10-18)24(30(31,32)33)27(37)34-29(38)14-13-19-17-21-20-11-8-12-22-28(20,15-16-36(21,3)4)23(19)26(29)39-22/h5-7,9-10,13-14,20-22,26,38H,8,11-12,15-17H2,1-4H3/p+1/t20-,21+,22-,26?,28+,29?/m0/s1
InChIKeyBUZXXYVMCLBMJU-HBJCDSAPSA-O
MW544.64 g/mol
LogP4.00
Rot. Bonds4

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

N-[(4R,4aR,7aS,12bS)-9-hydroxy-3,3-dimethyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]-3-(dimethylamino)-3-phenyl-2-(trifluoromethyl)prop-2-enamide (PubChem CID 57158807) has the molecular formula C30H37F3N3O3+ and a molecular weight of 544.64 g/mol. Its IUPAC name is N-[(4R,4aR,7aS,12bS)-9-hydroxy-3,3-dimethyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]-3-(dimethylamino)-3-phenyl-2-(trifluoromethyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(4R,4aR,7aS,12bS)-9-hydroxy-3,3-dimethyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]-3-(dimethylamino)-3-phenyl-2-(trifluoromethyl)prop-2-enamide
PubChem CID57158807
Molecular FormulaC30H37F3N3O3+
Molecular Weight544.64 g/mol
Exact Mass544.28
IUPAC NameN-[(4R,4aR,7aS,12bS)-9-hydroxy-3,3-dimethyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]-3-(dimethylamino)-3-phenyl-2-(trifluoromethyl)prop-2-enamide
SMILESCN(C)C(=C(C(=O)NC1(O)C=CC2=C3C1O[C@H]1CCC[C@H]4[C@@H](C2)[N+](C)(C)CC[C@]314)C(F)(F)F)c1ccccc1
InChIInChI=1S/C30H36F3N3O3/c1-35(2)25(18-9-6-5-7-10-18)24(30(31,32)33)27(37)34-29(38)14-13-19-17-21-20-11-8-12-22-28(20,15-16-36(21,3)4)23(19)26(29)39-22/h5-7,9-10,13-14,20-22,26,38H,8,11-12,15-17H2,1-4H3/p+1/t20-,21+,22-,26?,28+,29?/m0/s1
InChIKeyBUZXXYVMCLBMJU-HBJCDSAPSA-O
XLogP4.00
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.64
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-9-hydroxy-3,3-dimethyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]-3-(dimethylamino)-3-phenyl-2-(trifluoromethyl)prop-2-enamide with MolForge

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Related Compounds

[2-[[(4R,4aR,7aS,12bS)-9-methoxy-3,3-dimethyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]carbamoyl]-3,3,3-trifluoro-1-phenylprop-1-enyl] acetate
CID 57204220
[(4R,4aR,7aS,12bS)-9-[[3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-3-methyl-3-(2-methylpropyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate
CID 57121476
[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-3-(2,2-diphenylethyl)-9-[[3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate
CID 57095772
[2-[[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-(2-methylpropyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]carbamoyl]-3,3,3-trifluoro-1-phenylprop-1-enyl] acetate
CID 57314401
N-[(4R,4aR,7aS,12bS)-3,3-dimethyl-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 57046047
[(4R,4aR,7aS,12bS)-9-methoxy-3-(2-methylpropyl)-3-(2-phenylethyl)-9-[[3-phenyl-2-(trifluoromethoxy)prop-2-enoyl]amino]-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-11-yl] acetate
CID 70220815
[(4R,4aR,7aS,12bS)-9-hydroxy-3-methyl-3-(2-methylpropyl)-8a-[[3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-11-yl] acetate
CID 70221354
(E)-N-cyclohexyl-N-cyclopropyl-4,4,4-trifluoro-3-phenylbut-2-enamide
CID 56506728
N-(2-cyanophenyl)-2-[methyl-(2-methylcyclohexyl)amino]acetamide
CID 60733325
N-[1-cyano-2-cyclohexyl-4-(dimethylamino)-4-phenylcyclohexyl]-2,2,2-trifluoroacetamide
CID 130201119
benzoic acid;N,N-dimethylcyclohexanamine
CID 173305474
[(1aR,2S,3aS,7R,7aR)-2-methyl-1,1a,2,3a,4,5,6,7-octahydrocyclopropa[c][1]benzofuran-7-yl] benzoate
CID 102282187

Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aR,7aS,12bS)-9-hydroxy-3,3-dimethyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]-3-(dimethylamino)-3-phenyl-2-(trifluoromethyl)prop-2-enamide?
The IUPAC name of N-[(4R,4aR,7aS,12bS)-9-hydroxy-3,3-dimethyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]-3-(dimethylamino)-3-phenyl-2-(trifluoromethyl)prop-2-enamide (CID 57158807) is N-[(4R,4aR,7aS,12bS)-9-hydroxy-3,3-dimethyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]-3-(dimethylamino)-3-phenyl-2-(trifluoromethyl)prop-2-enamide.
What is the SMILES notation for N-[(4R,4aR,7aS,12bS)-9-hydroxy-3,3-dimethyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]-3-(dimethylamino)-3-phenyl-2-(trifluoromethyl)prop-2-enamide?
The canonical SMILES for N-[(4R,4aR,7aS,12bS)-9-hydroxy-3,3-dimethyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]-3-(dimethylamino)-3-phenyl-2-(trifluoromethyl)prop-2-enamide is CN(C)C(=C(C(=O)NC1(O)C=CC2=C3C1O[C@H]1CCC[C@H]4[C@@H](C2)[N+](C)(C)CC[C@]314)C(F)(F)F)c1ccccc1.
What is the InChIKey of N-[(4R,4aR,7aS,12bS)-9-hydroxy-3,3-dimethyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]-3-(dimethylamino)-3-phenyl-2-(trifluoromethyl)prop-2-enamide?
The InChIKey is BUZXXYVMCLBMJU-HBJCDSAPSA-O. The full InChI is InChI=1S/C30H36F3N3O3/c1-35(2)25(18-9-6-5-7-10-18)24(30(31,32)33)27(37)34-29(38)14-13-19-17-21-20-11-8-12-22-28(20,15-16-36(21,3)4)23(19)26(29)39-22/h5-7,9-10,13-14,20-22,26,38H,8,11-12,15-17H2,1-4H3/p+1/t20-,21+,22-,26?,28+,29?/m0/s1.
What are the key properties of N-[(4R,4aR,7aS,12bS)-9-hydroxy-3,3-dimethyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]-3-(dimethylamino)-3-phenyl-2-(trifluoromethyl)prop-2-enamide?
N-[(4R,4aR,7aS,12bS)-9-hydroxy-3,3-dimethyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]-3-(dimethylamino)-3-phenyl-2-(trifluoromethyl)prop-2-enamide has a molecular weight of 544.64 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,4aR,7aS,12bS)-9-hydroxy-3,3-dimethyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]-3-(dimethylamino)-3-phenyl-2-(trifluoromethyl)prop-2-enamide is sourced from PubChem (CID 57158807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).