methyl 4-[2-oxo-3-[[4-(4,4,4-trifluorobutyl)isoquinolin-3-yl]methyl]imidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate

C27H28F3N5O3 — CID 126544812

IUPACmethyl 4-[2-oxo-3-[[4-(4,4,4-trifluorobutyl)isoquinolin-3-yl]methyl]imidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(n2c(=O)n(Cc3ncc4ccccc4c3CCCC(F)(F)F)c3cnccc32)CC1
InChIInChI=1S/C27H28F3N5O3/c1-38-26(37)33-13-9-19(10-14-33)35-23-8-12-31-16-24(23)34(25(35)36)17-22-21(7-4-11-27(28,29)30)20-6-3-2-5-18(20)15-32-22/h2-3,5-6,8,12,15-16,19H,4,7,9-11,13-14,17H2,1H3
InChIKeyJYIXBUNGZRXOPM-UHFFFAOYSA-N
MW527.55 g/mol
LogP5.08
Rot. Bonds6

About methyl 4-[2-oxo-3-[[4-(4,4,4-trifluorobutyl)isoquinolin-3-yl]methyl]imidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate

methyl 4-[2-oxo-3-[[4-(4,4,4-trifluorobutyl)isoquinolin-3-yl]methyl]imidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 126544812) has the molecular formula C27H28F3N5O3 and a molecular weight of 527.55 g/mol. Its IUPAC name is methyl 4-[2-oxo-3-[[4-(4,4,4-trifluorobutyl)isoquinolin-3-yl]methyl]imidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-oxo-3-[[4-(4,4,4-trifluorobutyl)isoquinolin-3-yl]methyl]imidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
PubChem CID126544812
Molecular FormulaC27H28F3N5O3
Molecular Weight527.55 g/mol
Exact Mass527.21
IUPAC Namemethyl 4-[2-oxo-3-[[4-(4,4,4-trifluorobutyl)isoquinolin-3-yl]methyl]imidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(n2c(=O)n(Cc3ncc4ccccc4c3CCCC(F)(F)F)c3cnccc32)CC1
InChIInChI=1S/C27H28F3N5O3/c1-38-26(37)33-13-9-19(10-14-33)35-23-8-12-31-16-24(23)34(25(35)36)17-22-21(7-4-11-27(28,29)30)20-6-3-2-5-18(20)15-32-22/h2-3,5-6,8,12,15-16,19H,4,7,9-11,13-14,17H2,1H3
InChIKeyJYIXBUNGZRXOPM-UHFFFAOYSA-N
XLogP5.08
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.55
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[2-oxo-3-[[4-(4,4,4-trifluorobutyl)isoquinolin-3-yl]methyl]imidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-[1-(2-Hydroxyacetyl)piperidin-4-yl]-3-methyl-8-(6-methyl-3-pyridinyl)imidazo[4,5-c][1,5]naphthyridin-2-one
CID 58379507
1-[1-(2-Methoxyacetyl)piperidin-4-yl]-3-methyl-8-(6-methyl-3-pyridinyl)imidazo[4,5-c][1,5]naphthyridin-2-one
CID 58379663
3-(4-Fluorophenyl)-1-morpholinoethyl-2-pyridin-4-yl-1H-pyrrolo[3,2-b]pyridine
CID 23647185
3-Methyl-1-(oxan-4-yl)-8-pyridin-3-yl-imidazo[4,5-c]quinolin-2-one
CID 134163712
3-Methyl-8-pyridin-3-yl-1-(3-trifluoromethyl-phenyl)-1,3-dihydro-imidazo[4,5-c]quinolin-2-one
CID 11978213
1-(1-Acetylpiperidin-4-yl)-3-methyl-8-(6-methyl-3-pyridinyl)imidazo[4,5-c][1,5]naphthyridin-2-one
CID 58379551
3-Methyl-1-phenyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one
CID 73977447
8-(3-Aminophenyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one
CID 118077896
8-pyridin-4-yl-1-[3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]quinolin-2-one
CID 118087429
8-(6-methylpyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]quinolin-2-one
CID 118087455
8-(4-Aminophenyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one
CID 118087521
N-[3-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-4-methylpiperazine-1-carboxamide
CID 163286303

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-oxo-3-[[4-(4,4,4-trifluorobutyl)isoquinolin-3-yl]methyl]imidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[2-oxo-3-[[4-(4,4,4-trifluorobutyl)isoquinolin-3-yl]methyl]imidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate (CID 126544812) is methyl 4-[2-oxo-3-[[4-(4,4,4-trifluorobutyl)isoquinolin-3-yl]methyl]imidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[2-oxo-3-[[4-(4,4,4-trifluorobutyl)isoquinolin-3-yl]methyl]imidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[2-oxo-3-[[4-(4,4,4-trifluorobutyl)isoquinolin-3-yl]methyl]imidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate is COC(=O)N1CCC(n2c(=O)n(Cc3ncc4ccccc4c3CCCC(F)(F)F)c3cnccc32)CC1.
What is the InChIKey of methyl 4-[2-oxo-3-[[4-(4,4,4-trifluorobutyl)isoquinolin-3-yl]methyl]imidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate?
The InChIKey is JYIXBUNGZRXOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O3/c1-38-26(37)33-13-9-19(10-14-33)35-23-8-12-31-16-24(23)34(25(35)36)17-22-21(7-4-11-27(28,29)30)20-6-3-2-5-18(20)15-32-22/h2-3,5-6,8,12,15-16,19H,4,7,9-11,13-14,17H2,1H3.
What are the key properties of methyl 4-[2-oxo-3-[[4-(4,4,4-trifluorobutyl)isoquinolin-3-yl]methyl]imidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate?
methyl 4-[2-oxo-3-[[4-(4,4,4-trifluorobutyl)isoquinolin-3-yl]methyl]imidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 527.55 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-oxo-3-[[4-(4,4,4-trifluorobutyl)isoquinolin-3-yl]methyl]imidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 126544812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).