[2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]-2-(methylamino)ethyl]-(2-oxoethyl)carbamic acid

C20H25ClN4O3 — CID 87283784

IUPAC[2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]-2-(methylamino)ethyl]-(2-oxoethyl)carbamic acid
SMILESCNC(CN(CC=O)C(=O)O)C1CCN(c2ccc3cc(Cl)ccc3n2)CC1
InChIInChI=1S/C20H25ClN4O3/c1-22-18(13-25(10-11-26)20(27)28)14-6-8-24(9-7-14)19-5-2-15-12-16(21)3-4-17(15)23-19/h2-5,11-12,14,18,22H,6-10,13H2,1H3,(H,27,28)
InChIKeyDUNHZICIQKCRLY-UHFFFAOYSA-N
MW404.90 g/mol
LogP2.87
Rot. Bonds7

About [2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]-2-(methylamino)ethyl]-(2-oxoethyl)carbamic acid

[2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]-2-(methylamino)ethyl]-(2-oxoethyl)carbamic acid (PubChem CID 87283784) has the molecular formula C20H25ClN4O3 and a molecular weight of 404.90 g/mol. Its IUPAC name is [2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]-2-(methylamino)ethyl]-(2-oxoethyl)carbamic acid.

Molecular Properties

Compound Name[2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]-2-(methylamino)ethyl]-(2-oxoethyl)carbamic acid
PubChem CID87283784
Molecular FormulaC20H25ClN4O3
Molecular Weight404.90 g/mol
Exact Mass404.16
IUPAC Name[2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]-2-(methylamino)ethyl]-(2-oxoethyl)carbamic acid
SMILESCNC(CN(CC=O)C(=O)O)C1CCN(c2ccc3cc(Cl)ccc3n2)CC1
InChIInChI=1S/C20H25ClN4O3/c1-22-18(13-25(10-11-26)20(27)28)14-6-8-24(9-7-14)19-5-2-15-12-16(21)3-4-17(15)23-19/h2-5,11-12,14,18,22H,6-10,13H2,1H3,(H,27,28)
InChIKeyDUNHZICIQKCRLY-UHFFFAOYSA-N
XLogP2.87
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(1-isoquinolin-3-ylpiperidin-4-yl)-2-(methylamino)ethyl]-(2-oxoethyl)carbamic acid
CID 87283756
[2-(methylamino)-2-[1-(4-phenyl-2-pyridinyl)piperidin-4-yl]ethyl]-(2-oxoethyl)carbamic acid
CID 87283418
[2-amino-2-[1-(8-chloroquinolin-2-yl)piperidin-4-yl]ethyl]-(2-oxoethyl)carbamic acid
CID 87283516
2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]ethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamic acid
CID 67395655
2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]-1-morpholin-4-ylethanone
CID 172902586
[1-(6-formylquinolin-2-yl)piperidin-4-yl]-methylcarbamic acid
CID 174209271
butyl-[2-[1-(6-chloroquinolin-2-yl)-3-methylpiperidin-4-yl]-1-(furan-3-yl)ethyl]carbamic acid
CID 66661044
2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]ethyl-[2,2,2-trifluoro-1-(1,3-thiazol-4-yl)ethyl]carbamic acid
CID 123166559
[2-amino-2-(1-isoquinolin-3-ylpiperidin-4-yl)ethyl]-(2-oxoethyl)carbamic acid
CID 87284112
N-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]-1-methylpyrazole-3-carboxamide
CID 171997661
ethyl 5-[[[1-(6-chloroquinolin-2-yl)piperidin-4-yl]-ethylcarbamoyl]oxymethyl]-1,2-oxazole-3-carboxylate
CID 66660828
[7-(6-chloroquinolin-2-yl)-7-azaspiro[3.5]nonan-2-yl]methylcarbamic acid
CID 68761021

Frequently Asked Questions

What is the IUPAC name of [2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]-2-(methylamino)ethyl]-(2-oxoethyl)carbamic acid?
The IUPAC name of [2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]-2-(methylamino)ethyl]-(2-oxoethyl)carbamic acid (CID 87283784) is [2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]-2-(methylamino)ethyl]-(2-oxoethyl)carbamic acid.
What is the SMILES notation for [2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]-2-(methylamino)ethyl]-(2-oxoethyl)carbamic acid?
The canonical SMILES for [2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]-2-(methylamino)ethyl]-(2-oxoethyl)carbamic acid is CNC(CN(CC=O)C(=O)O)C1CCN(c2ccc3cc(Cl)ccc3n2)CC1.
What is the InChIKey of [2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]-2-(methylamino)ethyl]-(2-oxoethyl)carbamic acid?
The InChIKey is DUNHZICIQKCRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O3/c1-22-18(13-25(10-11-26)20(27)28)14-6-8-24(9-7-14)19-5-2-15-12-16(21)3-4-17(15)23-19/h2-5,11-12,14,18,22H,6-10,13H2,1H3,(H,27,28).
What are the key properties of [2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]-2-(methylamino)ethyl]-(2-oxoethyl)carbamic acid?
[2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]-2-(methylamino)ethyl]-(2-oxoethyl)carbamic acid has a molecular weight of 404.90 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]-2-(methylamino)ethyl]-(2-oxoethyl)carbamic acid is sourced from PubChem (CID 87283784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).