N-[(5-bromoisoquinolin-4-yl)-cyanomethyl]formamide;2,2,2-trifluoroacetamide;trimethyl-[(2R)-4-oxo-4-(3,3,4-trimethylpyrrolidin-1-yl)butan-2-yl]oxyazanium

C28H39BrF3N6O4+ — CID 167521232

IUPACN-[(5-bromoisoquinolin-4-yl)-cyanomethyl]formamide;2,2,2-trifluoroacetamide;trimethyl-[(2R)-4-oxo-4-(3,3,4-trimethylpyrrolidin-1-yl)butan-2-yl]oxyazanium
SMILESCC1CN(C(=O)C[C@@H](C)O[N+](C)(C)C)CC1(C)C.N#CC(NC=O)c1cncc2cccc(Br)c12.NC(=O)C(F)(F)F
InChIInChI=1S/C14H29N2O2.C12H8BrN3O.C2H2F3NO/c1-11-9-15(10-14(11,3)4)13(17)8-12(2)18-16(5,6)7;13-10-3-1-2-8-5-15-6-9(12(8)10)11(4-14)16-7-17;3-2(4,5)1(6)7/h11-12H,8-10H2,1-7H3;1-3,5-7,11H,(H,16,17);(H2,6,7)/q+1;;/t11?,12-;;/m1../s1
InChIKeyHOQJAWAISWPLGJ-GZLBOCEFSA-N
MW660.56 g/mol
LogP4.25
Rot. Bonds7

About N-[(5-bromoisoquinolin-4-yl)-cyanomethyl]formamide;2,2,2-trifluoroacetamide;trimethyl-[(2R)-4-oxo-4-(3,3,4-trimethylpyrrolidin-1-yl)butan-2-yl]oxyazanium

N-[(5-bromoisoquinolin-4-yl)-cyanomethyl]formamide;2,2,2-trifluoroacetamide;trimethyl-[(2R)-4-oxo-4-(3,3,4-trimethylpyrrolidin-1-yl)butan-2-yl]oxyazanium (PubChem CID 167521232) has the molecular formula C28H39BrF3N6O4+ and a molecular weight of 660.56 g/mol. Its IUPAC name is N-[(5-bromoisoquinolin-4-yl)-cyanomethyl]formamide;2,2,2-trifluoroacetamide;trimethyl-[(2R)-4-oxo-4-(3,3,4-trimethylpyrrolidin-1-yl)butan-2-yl]oxyazanium.

Molecular Properties

Compound NameN-[(5-bromoisoquinolin-4-yl)-cyanomethyl]formamide;2,2,2-trifluoroacetamide;trimethyl-[(2R)-4-oxo-4-(3,3,4-trimethylpyrrolidin-1-yl)butan-2-yl]oxyazanium
PubChem CID167521232
Molecular FormulaC28H39BrF3N6O4+
Molecular Weight660.56 g/mol
Exact Mass659.22
IUPAC NameN-[(5-bromoisoquinolin-4-yl)-cyanomethyl]formamide;2,2,2-trifluoroacetamide;trimethyl-[(2R)-4-oxo-4-(3,3,4-trimethylpyrrolidin-1-yl)butan-2-yl]oxyazanium
SMILESCC1CN(C(=O)C[C@@H](C)O[N+](C)(C)C)CC1(C)C.N#CC(NC=O)c1cncc2cccc(Br)c12.NC(=O)C(F)(F)F
InChIInChI=1S/C14H29N2O2.C12H8BrN3O.C2H2F3NO/c1-11-9-15(10-14(11,3)4)13(17)8-12(2)18-16(5,6)7;13-10-3-1-2-8-5-15-6-9(12(8)10)11(4-14)16-7-17;3-2(4,5)1(6)7/h11-12H,8-10H2,1-7H3;1-3,5-7,11H,(H,16,17);(H2,6,7)/q+1;;/t11?,12-;;/m1../s1
InChIKeyHOQJAWAISWPLGJ-GZLBOCEFSA-N
XLogP4.25
TPSA138.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.56
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[(5-bromoisoquinolin-4-yl)-cyanomethyl]formamide;2,2,2-trifluoroacetamide;trimethyl-[(2R)-4-oxo-4-(3,3,4-trimethylpyrrolidin-1-yl)butan-2-yl]oxyazanium?
The IUPAC name of N-[(5-bromoisoquinolin-4-yl)-cyanomethyl]formamide;2,2,2-trifluoroacetamide;trimethyl-[(2R)-4-oxo-4-(3,3,4-trimethylpyrrolidin-1-yl)butan-2-yl]oxyazanium (CID 167521232) is N-[(5-bromoisoquinolin-4-yl)-cyanomethyl]formamide;2,2,2-trifluoroacetamide;trimethyl-[(2R)-4-oxo-4-(3,3,4-trimethylpyrrolidin-1-yl)butan-2-yl]oxyazanium.
What is the SMILES notation for N-[(5-bromoisoquinolin-4-yl)-cyanomethyl]formamide;2,2,2-trifluoroacetamide;trimethyl-[(2R)-4-oxo-4-(3,3,4-trimethylpyrrolidin-1-yl)butan-2-yl]oxyazanium?
The canonical SMILES for N-[(5-bromoisoquinolin-4-yl)-cyanomethyl]formamide;2,2,2-trifluoroacetamide;trimethyl-[(2R)-4-oxo-4-(3,3,4-trimethylpyrrolidin-1-yl)butan-2-yl]oxyazanium is CC1CN(C(=O)C[C@@H](C)O[N+](C)(C)C)CC1(C)C.N#CC(NC=O)c1cncc2cccc(Br)c12.NC(=O)C(F)(F)F.
What is the InChIKey of N-[(5-bromoisoquinolin-4-yl)-cyanomethyl]formamide;2,2,2-trifluoroacetamide;trimethyl-[(2R)-4-oxo-4-(3,3,4-trimethylpyrrolidin-1-yl)butan-2-yl]oxyazanium?
The InChIKey is HOQJAWAISWPLGJ-GZLBOCEFSA-N. The full InChI is InChI=1S/C14H29N2O2.C12H8BrN3O.C2H2F3NO/c1-11-9-15(10-14(11,3)4)13(17)8-12(2)18-16(5,6)7;13-10-3-1-2-8-5-15-6-9(12(8)10)11(4-14)16-7-17;3-2(4,5)1(6)7/h11-12H,8-10H2,1-7H3;1-3,5-7,11H,(H,16,17);(H2,6,7)/q+1;;/t11?,12-;;/m1../s1.
What are the key properties of N-[(5-bromoisoquinolin-4-yl)-cyanomethyl]formamide;2,2,2-trifluoroacetamide;trimethyl-[(2R)-4-oxo-4-(3,3,4-trimethylpyrrolidin-1-yl)butan-2-yl]oxyazanium?
N-[(5-bromoisoquinolin-4-yl)-cyanomethyl]formamide;2,2,2-trifluoroacetamide;trimethyl-[(2R)-4-oxo-4-(3,3,4-trimethylpyrrolidin-1-yl)butan-2-yl]oxyazanium has a molecular weight of 660.56 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromoisoquinolin-4-yl)-cyanomethyl]formamide;2,2,2-trifluoroacetamide;trimethyl-[(2R)-4-oxo-4-(3,3,4-trimethylpyrrolidin-1-yl)butan-2-yl]oxyazanium is sourced from PubChem (CID 167521232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).