(3S)-3-[2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-(2-methylpropyl)piperidine-1-carboxamide

C21H30ClN3O2 — CID 95775887

IUPAC(3S)-3-[2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-(2-methylpropyl)piperidine-1-carboxamide
SMILESCC(C)CNC(=O)N1CCC[C@@H](CC(=O)N2CCCc3cc(Cl)ccc32)C1
InChIInChI=1S/C21H30ClN3O2/c1-15(2)13-23-21(27)24-9-3-5-16(14-24)11-20(26)25-10-4-6-17-12-18(22)7-8-19(17)25/h7-8,12,15-16H,3-6,9-11,13-14H2,1-2H3,(H,23,27)/t16-/m0/s1
InChIKeyPUDGESQINCELKT-INIZCTEOSA-N
MW391.94 g/mol
LogP4.09
Rot. Bonds4

About (3S)-3-[2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-(2-methylpropyl)piperidine-1-carboxamide

(3S)-3-[2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-(2-methylpropyl)piperidine-1-carboxamide (PubChem CID 95775887) has the molecular formula C21H30ClN3O2 and a molecular weight of 391.94 g/mol. Its IUPAC name is (3S)-3-[2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-(2-methylpropyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-(2-methylpropyl)piperidine-1-carboxamide
PubChem CID95775887
Molecular FormulaC21H30ClN3O2
Molecular Weight391.94 g/mol
Exact Mass391.20
IUPAC Name(3S)-3-[2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-(2-methylpropyl)piperidine-1-carboxamide
SMILESCC(C)CNC(=O)N1CCC[C@@H](CC(=O)N2CCCc3cc(Cl)ccc32)C1
InChIInChI=1S/C21H30ClN3O2/c1-15(2)13-23-21(27)24-9-3-5-16(14-24)11-20(26)25-10-4-6-17-12-18(22)7-8-19(17)25/h7-8,12,15-16H,3-6,9-11,13-14H2,1-2H3,(H,23,27)/t16-/m0/s1
InChIKeyPUDGESQINCELKT-INIZCTEOSA-N
XLogP4.09
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.94
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-(2-methylpropyl)piperidine-1-carboxamide?
The IUPAC name of (3S)-3-[2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-(2-methylpropyl)piperidine-1-carboxamide (CID 95775887) is (3S)-3-[2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-(2-methylpropyl)piperidine-1-carboxamide.
What is the SMILES notation for (3S)-3-[2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-(2-methylpropyl)piperidine-1-carboxamide?
The canonical SMILES for (3S)-3-[2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-(2-methylpropyl)piperidine-1-carboxamide is CC(C)CNC(=O)N1CCC[C@@H](CC(=O)N2CCCc3cc(Cl)ccc32)C1.
What is the InChIKey of (3S)-3-[2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-(2-methylpropyl)piperidine-1-carboxamide?
The InChIKey is PUDGESQINCELKT-INIZCTEOSA-N. The full InChI is InChI=1S/C21H30ClN3O2/c1-15(2)13-23-21(27)24-9-3-5-16(14-24)11-20(26)25-10-4-6-17-12-18(22)7-8-19(17)25/h7-8,12,15-16H,3-6,9-11,13-14H2,1-2H3,(H,23,27)/t16-/m0/s1.
What are the key properties of (3S)-3-[2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-(2-methylpropyl)piperidine-1-carboxamide?
(3S)-3-[2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-(2-methylpropyl)piperidine-1-carboxamide has a molecular weight of 391.94 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-(2-methylpropyl)piperidine-1-carboxamide is sourced from PubChem (CID 95775887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).