tert-butyl 4-(6-chloro-3-cyanoquinolin-4-yl)-2-methylpiperazine-1-carboxylate

C20H23ClN4O2 — CID 134264340

IUPACtert-butyl 4-(6-chloro-3-cyanoquinolin-4-yl)-2-methylpiperazine-1-carboxylate
SMILESCC1CN(c2c(C#N)cnc3ccc(Cl)cc23)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H23ClN4O2/c1-13-12-24(7-8-25(13)19(26)27-20(2,3)4)18-14(10-22)11-23-17-6-5-15(21)9-16(17)18/h5-6,9,11,13H,7-8,12H2,1-4H3
InChIKeyWUDZKHBEEDZCTE-UHFFFAOYSA-N
MW386.88 g/mol
LogP4.21
Rot. Bonds1

About tert-butyl 4-(6-chloro-3-cyanoquinolin-4-yl)-2-methylpiperazine-1-carboxylate

tert-butyl 4-(6-chloro-3-cyanoquinolin-4-yl)-2-methylpiperazine-1-carboxylate (PubChem CID 134264340) has the molecular formula C20H23ClN4O2 and a molecular weight of 386.88 g/mol. Its IUPAC name is tert-butyl 4-(6-chloro-3-cyanoquinolin-4-yl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-chloro-3-cyanoquinolin-4-yl)-2-methylpiperazine-1-carboxylate
PubChem CID134264340
Molecular FormulaC20H23ClN4O2
Molecular Weight386.88 g/mol
Exact Mass386.15
IUPAC Nametert-butyl 4-(6-chloro-3-cyanoquinolin-4-yl)-2-methylpiperazine-1-carboxylate
SMILESCC1CN(c2c(C#N)cnc3ccc(Cl)cc23)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H23ClN4O2/c1-13-12-24(7-8-25(13)19(26)27-20(2,3)4)18-14(10-22)11-23-17-6-5-15(21)9-16(17)18/h5-6,9,11,13H,7-8,12H2,1-4H3
InChIKeyWUDZKHBEEDZCTE-UHFFFAOYSA-N
XLogP4.21
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(6-chloro-3-cyanoquinolin-4-yl)piperazine-1-carboxylate
CID 133319825
tert-butyl (2R)-4-[6-chloro-3-cyano-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinolin-4-yl]-2-methylpiperazine-1-carboxylate
CID 157023123
tert-butyl 4-(7-bromo-6-chloro-3-nitroquinolin-4-yl)-2-methylpiperazine-1-carboxylate
CID 139294541
tert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 87693783
tert-butyl (2R)-4-(4-cyano-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 97176975
methyl (2R,4S)-1-(6-chloro-3-cyanoquinolin-4-yl)-2-methylpiperidine-4-carboxylate
CID 134275702
4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-6-chloroquinoline-3-carbonitrile
CID 133323060
1-(6-chloro-3-cyanoquinolin-4-yl)-N-(2-hydroxyphenyl)piperidine-4-carboxamide
CID 133329172
tert-butyl 4-(5-bromo-4-cyano-2-methylphenyl)-2-methylpiperazine-1-carboxylate
CID 172914604
tert-butyl (2R)-4-(5-chloro-3-nitro-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 133499427
6-chloro-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 133318930
tert-butyl N-[(3S)-1-(3-cyanoquinolin-4-yl)pyrrolidin-3-yl]carbamate
CID 133380947

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-chloro-3-cyanoquinolin-4-yl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-chloro-3-cyanoquinolin-4-yl)-2-methylpiperazine-1-carboxylate (CID 134264340) is tert-butyl 4-(6-chloro-3-cyanoquinolin-4-yl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-chloro-3-cyanoquinolin-4-yl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-chloro-3-cyanoquinolin-4-yl)-2-methylpiperazine-1-carboxylate is CC1CN(c2c(C#N)cnc3ccc(Cl)cc23)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(6-chloro-3-cyanoquinolin-4-yl)-2-methylpiperazine-1-carboxylate?
The InChIKey is WUDZKHBEEDZCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O2/c1-13-12-24(7-8-25(13)19(26)27-20(2,3)4)18-14(10-22)11-23-17-6-5-15(21)9-16(17)18/h5-6,9,11,13H,7-8,12H2,1-4H3.
What are the key properties of tert-butyl 4-(6-chloro-3-cyanoquinolin-4-yl)-2-methylpiperazine-1-carboxylate?
tert-butyl 4-(6-chloro-3-cyanoquinolin-4-yl)-2-methylpiperazine-1-carboxylate has a molecular weight of 386.88 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-chloro-3-cyanoquinolin-4-yl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 134264340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).