[(3R)-3-[amino(isoquinolin-7-yl)methyl]-1-carbamoyl-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate

C17H15F3N4O4 — CID 70069470

IUPAC[(3R)-3-[amino(isoquinolin-7-yl)methyl]-1-carbamoyl-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate
SMILESNC(=O)N1CC[C@@](OC(=O)C(F)(F)F)(C(N)c2ccc3ccncc3c2)C1=O
InChIInChI=1S/C17H15F3N4O4/c18-17(19,20)14(26)28-16(4-6-24(13(16)25)15(22)27)12(21)10-2-1-9-3-5-23-8-11(9)7-10/h1-3,5,7-8,12H,4,6,21H2,(H2,22,27)/t12?,16-/m1/s1
InChIKeyLLHGKEWKXMODLL-PVQCJRHBSA-N
MW396.33 g/mol
LogP1.39
Rot. Bonds3

About [(3R)-3-[amino(isoquinolin-7-yl)methyl]-1-carbamoyl-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate

[(3R)-3-[amino(isoquinolin-7-yl)methyl]-1-carbamoyl-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate (PubChem CID 70069470) has the molecular formula C17H15F3N4O4 and a molecular weight of 396.33 g/mol. Its IUPAC name is [(3R)-3-[amino(isoquinolin-7-yl)methyl]-1-carbamoyl-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3R)-3-[amino(isoquinolin-7-yl)methyl]-1-carbamoyl-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate
PubChem CID70069470
Molecular FormulaC17H15F3N4O4
Molecular Weight396.33 g/mol
Exact Mass396.10
IUPAC Name[(3R)-3-[amino(isoquinolin-7-yl)methyl]-1-carbamoyl-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate
SMILESNC(=O)N1CC[C@@](OC(=O)C(F)(F)F)(C(N)c2ccc3ccncc3c2)C1=O
InChIInChI=1S/C17H15F3N4O4/c18-17(19,20)14(26)28-16(4-6-24(13(16)25)15(22)27)12(21)10-2-1-9-3-5-23-8-11(9)7-10/h1-3,5,7-8,12H,4,6,21H2,(H2,22,27)/t12?,16-/m1/s1
InChIKeyLLHGKEWKXMODLL-PVQCJRHBSA-N
XLogP1.39
TPSA128.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3R)-3-[amino(isoquinolin-7-yl)methyl]-1-carbamoyl-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

3-[chloro-(6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidine-1-carboxamide
CID 173252085
(3R)-3-amino-1-[amino(isoquinolin-7-yl)methyl]pyrrolidin-2-one
CID 70071812
isoquinoline-7-carboxylic acid
CID 18468721
2-isoquinolin-6-ylpropanamide
CID 66599621
chloro(isoquinolin-7-yl)methanol
CID 174413098
2-fluoro-3-isoquinolin-7-ylbut-2-enamide
CID 54428699
tert-butyl (2S)-2-isoquinolin-7-yloxypentanoate
CID 124514510
N-(2-amino-1-naphthalen-2-ylpropyl)-1,7-naphthyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 166334049
2-(4-bromophenyl)-2-hydroxy-1-(4-isoquinolin-6-ylpiperazin-1-yl)ethanone;2,2,2-trifluoroacetic acid
CID 117073334
1-[[4-chloro-3-(trifluoromethyl)phenyl]-isoquinolin-6-ylmethyl]pyrrolidine-2-carboxylic acid
CID 4529371
isoquinoline-6-carboxamide;hydrochloride
CID 143697890
1-[isoquinolin-6-yl-(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3534185

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[amino(isoquinolin-7-yl)methyl]-1-carbamoyl-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(3R)-3-[amino(isoquinolin-7-yl)methyl]-1-carbamoyl-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate (CID 70069470) is [(3R)-3-[amino(isoquinolin-7-yl)methyl]-1-carbamoyl-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(3R)-3-[amino(isoquinolin-7-yl)methyl]-1-carbamoyl-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(3R)-3-[amino(isoquinolin-7-yl)methyl]-1-carbamoyl-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate is NC(=O)N1CC[C@@](OC(=O)C(F)(F)F)(C(N)c2ccc3ccncc3c2)C1=O.
What is the InChIKey of [(3R)-3-[amino(isoquinolin-7-yl)methyl]-1-carbamoyl-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is LLHGKEWKXMODLL-PVQCJRHBSA-N. The full InChI is InChI=1S/C17H15F3N4O4/c18-17(19,20)14(26)28-16(4-6-24(13(16)25)15(22)27)12(21)10-2-1-9-3-5-23-8-11(9)7-10/h1-3,5,7-8,12H,4,6,21H2,(H2,22,27)/t12?,16-/m1/s1.
What are the key properties of [(3R)-3-[amino(isoquinolin-7-yl)methyl]-1-carbamoyl-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate?
[(3R)-3-[amino(isoquinolin-7-yl)methyl]-1-carbamoyl-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 396.33 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[amino(isoquinolin-7-yl)methyl]-1-carbamoyl-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 70069470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).