tert-butyl N-[[1-[(6-chloroquinoline-2-carbonyl)amino]piperidin-4-yl]methyl]carbamate

C21H27ClN4O3 — CID 155741710

IUPACtert-butyl N-[[1-[(6-chloroquinoline-2-carbonyl)amino]piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(NC(=O)c2ccc3cc(Cl)ccc3n2)CC1
InChIInChI=1S/C21H27ClN4O3/c1-21(2,3)29-20(28)23-13-14-8-10-26(11-9-14)25-19(27)18-6-4-15-12-16(22)5-7-17(15)24-18/h4-7,12,14H,8-11,13H2,1-3H3,(H,23,28)(H,25,27)
InChIKeyOCBHQOZWJDLTIQ-UHFFFAOYSA-N
MW418.93 g/mol
LogP3.77
Rot. Bonds4

About tert-butyl N-[[1-[(6-chloroquinoline-2-carbonyl)amino]piperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-[(6-chloroquinoline-2-carbonyl)amino]piperidin-4-yl]methyl]carbamate (PubChem CID 155741710) has the molecular formula C21H27ClN4O3 and a molecular weight of 418.93 g/mol. Its IUPAC name is tert-butyl N-[[1-[(6-chloroquinoline-2-carbonyl)amino]piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[(6-chloroquinoline-2-carbonyl)amino]piperidin-4-yl]methyl]carbamate
PubChem CID155741710
Molecular FormulaC21H27ClN4O3
Molecular Weight418.93 g/mol
Exact Mass418.18
IUPAC Nametert-butyl N-[[1-[(6-chloroquinoline-2-carbonyl)amino]piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(NC(=O)c2ccc3cc(Cl)ccc3n2)CC1
InChIInChI=1S/C21H27ClN4O3/c1-21(2,3)29-20(28)23-13-14-8-10-26(11-9-14)25-19(27)18-6-4-15-12-16(22)5-7-17(15)24-18/h4-7,12,14H,8-11,13H2,1-3H3,(H,23,28)(H,25,27)
InChIKeyOCBHQOZWJDLTIQ-UHFFFAOYSA-N
XLogP3.77
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[1-[(6-chloroquinoline-2-carbonyl)amino]piperidin-4-yl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl 4-[[(6-chloroquinoline-2-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 155391643
[1-[(6-chloroquinoline-2-carbonyl)amino]piperidin-4-yl]methyl carbamate
CID 175221856
tert-butyl 4-[(6-chloroquinoline-2-carbonyl)amino]piperidine-1-carboxylate
CID 139512502
6-chloro-N-[4-[(3S)-4-(4-chloro-3-fluorophenoxy)-3-hydroxybutyl]piperidin-1-yl]quinoline-2-carboxamide;sulfane
CID 163693863
[1-(6-chloroquinoline-2-carbonyl)pyrrolidin-3-yl]methylcarbamoyl 2,2,2-trifluoroacetate
CID 155069125
6-chloro-N-[4-[3-(4-chloro-3-fluorophenoxy)propylamino]piperidin-1-yl]quinoline-2-carboxamide
CID 166828255
6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidin-1-yl]quinoline-2-carboxamide
CID 146458048
[4-[(6-chloroquinoline-2-carbonyl)amino]piperidin-1-yl] 2,2,2-trifluoroacetate
CID 146506270
tert-butyl N-[[1-(2-chloro-4-pyridinyl)piperidin-4-yl]methyl]carbamate
CID 121204851
tert-butyl N-[(2-amino-6-chloroquinolin-3-yl)methyl]carbamate
CID 123920794
N-[4-(aminomethyl)cyclohexyl]-6-chloroquinoline-2-carboxamide
CID 155391375
tert-butyl N-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]carbamate
CID 22727220

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[(6-chloroquinoline-2-carbonyl)amino]piperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[(6-chloroquinoline-2-carbonyl)amino]piperidin-4-yl]methyl]carbamate (CID 155741710) is tert-butyl N-[[1-[(6-chloroquinoline-2-carbonyl)amino]piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[(6-chloroquinoline-2-carbonyl)amino]piperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[(6-chloroquinoline-2-carbonyl)amino]piperidin-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCN(NC(=O)c2ccc3cc(Cl)ccc3n2)CC1.
What is the InChIKey of tert-butyl N-[[1-[(6-chloroquinoline-2-carbonyl)amino]piperidin-4-yl]methyl]carbamate?
The InChIKey is OCBHQOZWJDLTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O3/c1-21(2,3)29-20(28)23-13-14-8-10-26(11-9-14)25-19(27)18-6-4-15-12-16(22)5-7-17(15)24-18/h4-7,12,14H,8-11,13H2,1-3H3,(H,23,28)(H,25,27).
What are the key properties of tert-butyl N-[[1-[(6-chloroquinoline-2-carbonyl)amino]piperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-[(6-chloroquinoline-2-carbonyl)amino]piperidin-4-yl]methyl]carbamate has a molecular weight of 418.93 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[(6-chloroquinoline-2-carbonyl)amino]piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 155741710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).