tert-butyl 4-[2-[3-(4-chloro-6-methoxyquinolin-3-yl)propylamino]-2-oxoethyl]piperidine-1-carboxylate

C25H34ClN3O4 — CID 143875929

IUPACtert-butyl 4-[2-[3-(4-chloro-6-methoxyquinolin-3-yl)propylamino]-2-oxoethyl]piperidine-1-carboxylate
SMILESCOc1ccc2ncc(CCCNC(=O)CC3CCN(C(=O)OC(C)(C)C)CC3)c(Cl)c2c1
InChIInChI=1S/C25H34ClN3O4/c1-25(2,3)33-24(31)29-12-9-17(10-13-29)14-22(30)27-11-5-6-18-16-28-21-8-7-19(32-4)15-20(21)23(18)26/h7-8,15-17H,5-6,9-14H2,1-4H3,(H,27,30)
InChIKeyLAVOHKBNTFLUML-UHFFFAOYSA-N
MW476.02 g/mol
LogP4.98
Rot. Bonds7

About tert-butyl 4-[2-[3-(4-chloro-6-methoxyquinolin-3-yl)propylamino]-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[3-(4-chloro-6-methoxyquinolin-3-yl)propylamino]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 143875929) has the molecular formula C25H34ClN3O4 and a molecular weight of 476.02 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-(4-chloro-6-methoxyquinolin-3-yl)propylamino]-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[3-(4-chloro-6-methoxyquinolin-3-yl)propylamino]-2-oxoethyl]piperidine-1-carboxylate
PubChem CID143875929
Molecular FormulaC25H34ClN3O4
Molecular Weight476.02 g/mol
Exact Mass475.22
IUPAC Nametert-butyl 4-[2-[3-(4-chloro-6-methoxyquinolin-3-yl)propylamino]-2-oxoethyl]piperidine-1-carboxylate
SMILESCOc1ccc2ncc(CCCNC(=O)CC3CCN(C(=O)OC(C)(C)C)CC3)c(Cl)c2c1
InChIInChI=1S/C25H34ClN3O4/c1-25(2,3)33-24(31)29-12-9-17(10-13-29)14-22(30)27-11-5-6-18-16-28-21-8-7-19(32-4)15-20(21)23(18)26/h7-8,15-17H,5-6,9-14H2,1-4H3,(H,27,30)
InChIKeyLAVOHKBNTFLUML-UHFFFAOYSA-N
XLogP4.98
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.02
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-[3-(4-chloro-6-methoxyquinolin-3-yl)propylamino]-2-oxoethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-[(3-formyl-6-methoxyquinolin-4-yl)amino]ethyl]piperidine-1-carboxylate;methoxyethane
CID 143876016
4-chloro-3-(3-chloropropyl)-6-methoxyquinoline
CID 89139556
tert-butyl 4-[2-(3-aminopropylamino)-2-oxoethyl]piperidine-1-carboxylate
CID 165436541
tert-butyl 6-[(3-chloro-6-methoxyquinolin-4-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 69470603
methyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]quinoline-4-carboxylate
CID 176864084
6-chloro-1-(4-chloro-6-methoxyquinolin-3-yl)hexan-2-one
CID 176655507
tert-butyl 4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]piperidine-1-carboxylate
CID 121305369
tert-butyl 4-[2-oxo-2-(2H-triazol-4-ylmethylamino)ethyl]piperidine-1-carboxylate
CID 75494536
2-[1-(2-chlorobenzoyl)piperidin-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 50768064
tert-butyl 4-[2-(4-methoxyphenoxy)ethylcarbamoyl]piperidine-1-carboxylate
CID 51232746
tert-butyl 4-[2-[(3-hydroxy-6-methoxyquinolin-4-yl)amino]ethyl]-3-(methylsulfonylcarbamoyl)piperidine-1-carboxylate
CID 70961020
tert-butyl 3-[(6-methoxyquinolin-3-yl)-methylamino]pyrrolidine-1-carboxylate
CID 175300918

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-(4-chloro-6-methoxyquinolin-3-yl)propylamino]-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[3-(4-chloro-6-methoxyquinolin-3-yl)propylamino]-2-oxoethyl]piperidine-1-carboxylate (CID 143875929) is tert-butyl 4-[2-[3-(4-chloro-6-methoxyquinolin-3-yl)propylamino]-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[3-(4-chloro-6-methoxyquinolin-3-yl)propylamino]-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[3-(4-chloro-6-methoxyquinolin-3-yl)propylamino]-2-oxoethyl]piperidine-1-carboxylate is COc1ccc2ncc(CCCNC(=O)CC3CCN(C(=O)OC(C)(C)C)CC3)c(Cl)c2c1.
What is the InChIKey of tert-butyl 4-[2-[3-(4-chloro-6-methoxyquinolin-3-yl)propylamino]-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is LAVOHKBNTFLUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN3O4/c1-25(2,3)33-24(31)29-12-9-17(10-13-29)14-22(30)27-11-5-6-18-16-28-21-8-7-19(32-4)15-20(21)23(18)26/h7-8,15-17H,5-6,9-14H2,1-4H3,(H,27,30).
What are the key properties of tert-butyl 4-[2-[3-(4-chloro-6-methoxyquinolin-3-yl)propylamino]-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[3-(4-chloro-6-methoxyquinolin-3-yl)propylamino]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 476.02 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[3-(4-chloro-6-methoxyquinolin-3-yl)propylamino]-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 143875929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).