tert-butyl 4-[[(6-chloroquinoline-2-carbonyl)amino]methyl]piperidine-1-carboxylate

C21H26ClN3O3 — CID 155391643

IUPACtert-butyl 4-[[(6-chloroquinoline-2-carbonyl)amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC(=O)c2ccc3cc(Cl)ccc3n2)CC1
InChIInChI=1S/C21H26ClN3O3/c1-21(2,3)28-20(27)25-10-8-14(9-11-25)13-23-19(26)18-6-4-15-12-16(22)5-7-17(15)24-18/h4-7,12,14H,8-11,13H2,1-3H3,(H,23,26)
InChIKeyLFOMFTIQDQAKGA-UHFFFAOYSA-N
MW403.91 g/mol
LogP4.27
Rot. Bonds3

About tert-butyl 4-[[(6-chloroquinoline-2-carbonyl)amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[(6-chloroquinoline-2-carbonyl)amino]methyl]piperidine-1-carboxylate (PubChem CID 155391643) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is tert-butyl 4-[[(6-chloroquinoline-2-carbonyl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(6-chloroquinoline-2-carbonyl)amino]methyl]piperidine-1-carboxylate
PubChem CID155391643
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC Nametert-butyl 4-[[(6-chloroquinoline-2-carbonyl)amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC(=O)c2ccc3cc(Cl)ccc3n2)CC1
InChIInChI=1S/C21H26ClN3O3/c1-21(2,3)28-20(27)25-10-8-14(9-11-25)13-23-19(26)18-6-4-15-12-16(22)5-7-17(15)24-18/h4-7,12,14H,8-11,13H2,1-3H3,(H,23,26)
InChIKeyLFOMFTIQDQAKGA-UHFFFAOYSA-N
XLogP4.27
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(6-chloroquinoline-2-carbonyl)amino]piperidine-1-carboxylate
CID 139512502
tert-butyl N-[[1-[(6-chloroquinoline-2-carbonyl)amino]piperidin-4-yl]methyl]carbamate
CID 155741710
tert-butyl (3R)-3-[[(4-chlorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 58748194
tert-butyl 4-[[(2-chloropyridine-3-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 66569724
tert-butyl 4-[[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3H-benzimidazole-5-carbonyl]amino]methyl]piperidine-1-carboxylate
CID 150175881
[1-(6-chloroquinoline-2-carbonyl)pyrrolidin-3-yl]methylcarbamoyl 2,2,2-trifluoroacetate
CID 155069125
tert-butyl 4-[(quinoline-2-carbonylamino)carbamoyl]piperidine-1-carboxylate
CID 55407431
tert-butyl 4-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 2810466
tert-butyl 4-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111131754
[1-[(6-chloroquinoline-2-carbonyl)amino]piperidin-4-yl]methyl carbamate
CID 175221856
tert-butyl 4-[[[5-chloro-2-(pyrimidin-2-ylmethoxy)phenyl]methylamino]methyl]piperidine-1-carboxylate
CID 171620456
tert-butyl 4-[[(1-methylpyrazole-4-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 60618226

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(6-chloroquinoline-2-carbonyl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(6-chloroquinoline-2-carbonyl)amino]methyl]piperidine-1-carboxylate (CID 155391643) is tert-butyl 4-[[(6-chloroquinoline-2-carbonyl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(6-chloroquinoline-2-carbonyl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(6-chloroquinoline-2-carbonyl)amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNC(=O)c2ccc3cc(Cl)ccc3n2)CC1.
What is the InChIKey of tert-butyl 4-[[(6-chloroquinoline-2-carbonyl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is LFOMFTIQDQAKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3/c1-21(2,3)28-20(27)25-10-8-14(9-11-25)13-23-19(26)18-6-4-15-12-16(22)5-7-17(15)24-18/h4-7,12,14H,8-11,13H2,1-3H3,(H,23,26).
What are the key properties of tert-butyl 4-[[(6-chloroquinoline-2-carbonyl)amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[(6-chloroquinoline-2-carbonyl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 403.91 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(6-chloroquinoline-2-carbonyl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 155391643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).