methyl 4-(6-chloro-3-cyanoquinolin-4-yl)piperazine-1-carboxylate

C16H15ClN4O2 — CID 133319825

IUPACmethyl 4-(6-chloro-3-cyanoquinolin-4-yl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2c(C#N)cnc3ccc(Cl)cc23)CC1
InChIInChI=1S/C16H15ClN4O2/c1-23-16(22)21-6-4-20(5-7-21)15-11(9-18)10-19-14-3-2-12(17)8-13(14)15/h2-3,8,10H,4-7H2,1H3
InChIKeyZYBIIXKNWPHVIH-UHFFFAOYSA-N
MW330.78 g/mol
LogP2.65
Rot. Bonds1

About methyl 4-(6-chloro-3-cyanoquinolin-4-yl)piperazine-1-carboxylate

methyl 4-(6-chloro-3-cyanoquinolin-4-yl)piperazine-1-carboxylate (PubChem CID 133319825) has the molecular formula C16H15ClN4O2 and a molecular weight of 330.78 g/mol. Its IUPAC name is methyl 4-(6-chloro-3-cyanoquinolin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(6-chloro-3-cyanoquinolin-4-yl)piperazine-1-carboxylate
PubChem CID133319825
Molecular FormulaC16H15ClN4O2
Molecular Weight330.78 g/mol
Exact Mass330.09
IUPAC Namemethyl 4-(6-chloro-3-cyanoquinolin-4-yl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2c(C#N)cnc3ccc(Cl)cc23)CC1
InChIInChI=1S/C16H15ClN4O2/c1-23-16(22)21-6-4-20(5-7-21)15-11(9-18)10-19-14-3-2-12(17)8-13(14)15/h2-3,8,10H,4-7H2,1H3
InChIKeyZYBIIXKNWPHVIH-UHFFFAOYSA-N
XLogP2.65
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.78
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 133318930
6-chloro-4-[4-(2-phenylacetyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 133328448
6-chloro-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile
CID 133316678
tert-butyl 4-(6-chloro-3-cyanoquinolin-4-yl)-2-methylpiperazine-1-carboxylate
CID 134264340
1-(6-chloro-3-cyanoquinolin-4-yl)-N-(2-hydroxyphenyl)piperidine-4-carboxamide
CID 133329172
methyl (2R,4S)-1-(6-chloro-3-cyanoquinolin-4-yl)-2-methylpiperidine-4-carboxylate
CID 134275702
6-(difluoromethoxy)-4-(4-propanoylpiperazin-1-yl)quinoline-3-carbonitrile
CID 133285331
4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-6-chloroquinoline-3-carbonitrile
CID 133323060
N-(4-chloro-2-methylphenyl)-1-(3-cyanoquinolin-4-yl)piperidine-4-carboxamide
CID 53002454
6-methoxy-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]quinoline-3-carbonitrile
CID 53002458
6-chloro-4-[(3S,4R)-3-methoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile;6-chloro-4-[(3S,4S)-3-methoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile
CID 158046621
6-chloro-4-[(1-propanoylpyrrolidin-3-yl)amino]quinoline-3-carbonitrile
CID 133366599

Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-chloro-3-cyanoquinolin-4-yl)piperazine-1-carboxylate?
The IUPAC name of methyl 4-(6-chloro-3-cyanoquinolin-4-yl)piperazine-1-carboxylate (CID 133319825) is methyl 4-(6-chloro-3-cyanoquinolin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-(6-chloro-3-cyanoquinolin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for methyl 4-(6-chloro-3-cyanoquinolin-4-yl)piperazine-1-carboxylate is COC(=O)N1CCN(c2c(C#N)cnc3ccc(Cl)cc23)CC1.
What is the InChIKey of methyl 4-(6-chloro-3-cyanoquinolin-4-yl)piperazine-1-carboxylate?
The InChIKey is ZYBIIXKNWPHVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O2/c1-23-16(22)21-6-4-20(5-7-21)15-11(9-18)10-19-14-3-2-12(17)8-13(14)15/h2-3,8,10H,4-7H2,1H3.
What are the key properties of methyl 4-(6-chloro-3-cyanoquinolin-4-yl)piperazine-1-carboxylate?
methyl 4-(6-chloro-3-cyanoquinolin-4-yl)piperazine-1-carboxylate has a molecular weight of 330.78 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-chloro-3-cyanoquinolin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 133319825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).