6-chloro-2-[2-(oxan-4-yl)ethylamino]-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide

C23H31ClN4O2 — CID 162661096

IUPAC6-chloro-2-[2-(oxan-4-yl)ethylamino]-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide
SMILESO=C(NCCN1CCCC1)c1cc(NCCC2CCOCC2)nc2ccc(Cl)cc12
InChIInChI=1S/C23H31ClN4O2/c24-18-3-4-21-19(15-18)20(23(29)26-9-12-28-10-1-2-11-28)16-22(27-21)25-8-5-17-6-13-30-14-7-17/h3-4,15-17H,1-2,5-14H2,(H,25,27)(H,26,29)
InChIKeyMKBCCNVAXYXPSI-UHFFFAOYSA-N
MW430.98 g/mol
LogP3.94
Rot. Bonds8

About 6-chloro-2-[2-(oxan-4-yl)ethylamino]-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide

6-chloro-2-[2-(oxan-4-yl)ethylamino]-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide (PubChem CID 162661096) has the molecular formula C23H31ClN4O2 and a molecular weight of 430.98 g/mol. Its IUPAC name is 6-chloro-2-[2-(oxan-4-yl)ethylamino]-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name6-chloro-2-[2-(oxan-4-yl)ethylamino]-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide
PubChem CID162661096
Molecular FormulaC23H31ClN4O2
Molecular Weight430.98 g/mol
Exact Mass430.21
IUPAC Name6-chloro-2-[2-(oxan-4-yl)ethylamino]-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide
SMILESO=C(NCCN1CCCC1)c1cc(NCCC2CCOCC2)nc2ccc(Cl)cc12
InChIInChI=1S/C23H31ClN4O2/c24-18-3-4-21-19(15-18)20(23(29)26-9-12-28-10-1-2-11-28)16-22(27-21)25-8-5-17-6-13-30-14-7-17/h3-4,15-17H,1-2,5-14H2,(H,25,27)(H,26,29)
InChIKeyMKBCCNVAXYXPSI-UHFFFAOYSA-N
XLogP3.94
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]benzamide
CID 15987637
6-Chloro-2-((R)-3-fluoropyrrolidin-1-yl)-quinoline-5-carboxylic acid (3,3-difluoro-cyclohexylmethyl)-amide
CID 102004341
6-Chloro-2-((S)-3-fluoropyrrolidin-1-yl)-quinoline-5-carboxylic acid (4,4-difluoro-cyclohexylmethyl)-amide
CID 118566570
6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]quinoline-5-carboxamide
CID 118566589
6-Chloro-2-((R)-3-fluoropyrrolidin-1-yl)-quinoline-5-carboxylic acid (4,4-difluoro-cyclohexylmethyl)-amide
CID 118566591
6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-pyrrolidin-1-ylquinoline-5-carboxamide
CID 118566607
6-Chloro-2-((R)-3-dimethylamino-pyrrolidin-1-yl)-quinoline-5-carboxylic acid (4,4-difluoro-cyclohexylmethyl)-amide
CID 118566647
6-Chloro-2-((S)-3-dimethylamino-pyrrolidin-1-yl)-quinoline-5-carboxylic acid (4,4-difluoro-cyclohexylmethyl)-amide
CID 118566649
6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[3-(2-hydroxyethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide
CID 118569766
N-(4-chlorophenyl)-4-(2-phenylquinoline-4-carbonyl)piperazine-1-carboxamide
CID 141507754
6-chloro-2-[4-(4,4-difluoropiperidin-1-yl)butylamino]-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide
CID 122196554
N-(4-chlorophenyl)-N,3-dimethyl-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide
CID 11774199

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[2-(oxan-4-yl)ethylamino]-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide?
The IUPAC name of 6-chloro-2-[2-(oxan-4-yl)ethylamino]-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide (CID 162661096) is 6-chloro-2-[2-(oxan-4-yl)ethylamino]-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide.
What is the SMILES notation for 6-chloro-2-[2-(oxan-4-yl)ethylamino]-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide?
The canonical SMILES for 6-chloro-2-[2-(oxan-4-yl)ethylamino]-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide is O=C(NCCN1CCCC1)c1cc(NCCC2CCOCC2)nc2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-2-[2-(oxan-4-yl)ethylamino]-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide?
The InChIKey is MKBCCNVAXYXPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN4O2/c24-18-3-4-21-19(15-18)20(23(29)26-9-12-28-10-1-2-11-28)16-22(27-21)25-8-5-17-6-13-30-14-7-17/h3-4,15-17H,1-2,5-14H2,(H,25,27)(H,26,29).
What are the key properties of 6-chloro-2-[2-(oxan-4-yl)ethylamino]-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide?
6-chloro-2-[2-(oxan-4-yl)ethylamino]-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide has a molecular weight of 430.98 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[2-(oxan-4-yl)ethylamino]-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide is sourced from PubChem (CID 162661096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).