7-chloro-6-[(4-piperidin-1-ylphenyl)methyl]quinoline-5,8-dione

C21H19ClN2O2 — CID 165021121

IUPAC7-chloro-6-[(4-piperidin-1-ylphenyl)methyl]quinoline-5,8-dione
SMILESO=C1C(Cc2ccc(N3CCCCC3)cc2)=C(Cl)C(=O)c2ncccc21
InChIInChI=1S/C21H19ClN2O2/c22-18-17(20(25)16-5-4-10-23-19(16)21(18)26)13-14-6-8-15(9-7-14)24-11-2-1-3-12-24/h4-10H,1-3,11-13H2
InChIKeyLEGPNHWSFRLYHM-UHFFFAOYSA-N
MW366.85 g/mol
LogP4.19
Rot. Bonds3

About 7-chloro-6-[(4-piperidin-1-ylphenyl)methyl]quinoline-5,8-dione

7-chloro-6-[(4-piperidin-1-ylphenyl)methyl]quinoline-5,8-dione (PubChem CID 165021121) has the molecular formula C21H19ClN2O2 and a molecular weight of 366.85 g/mol. Its IUPAC name is 7-chloro-6-[(4-piperidin-1-ylphenyl)methyl]quinoline-5,8-dione.

Molecular Properties

Compound Name7-chloro-6-[(4-piperidin-1-ylphenyl)methyl]quinoline-5,8-dione
PubChem CID165021121
Molecular FormulaC21H19ClN2O2
Molecular Weight366.85 g/mol
Exact Mass366.11
IUPAC Name7-chloro-6-[(4-piperidin-1-ylphenyl)methyl]quinoline-5,8-dione
SMILESO=C1C(Cc2ccc(N3CCCCC3)cc2)=C(Cl)C(=O)c2ncccc21
InChIInChI=1S/C21H19ClN2O2/c22-18-17(20(25)16-5-4-10-23-19(16)21(18)26)13-14-6-8-15(9-7-14)24-11-2-1-3-12-24/h4-10H,1-3,11-13H2
InChIKeyLEGPNHWSFRLYHM-UHFFFAOYSA-N
XLogP4.19
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

7-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-5,8-dione
CID 171715791
7-chloro-6-[[2,3,6-trifluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]quinoline-5,8-dione
CID 165046397
2-chloro-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyridin-3-amine
CID 43782444
9-[4-(4-hydroxyphenyl)piperazin-1-yl]pyrido[3,2-b]phenazine-5,12-dione
CID 155690289
3-(piperidin-1-ylmethyl)pyrido[3,2-g]quinoline-5,10-dione
CID 10018090
6-chloro-7-cyclohexyloxyquinoline-5,8-dione
CID 132512635
1-[4-[(2-chlorophenyl)methyl]phenyl]pyrrolidine
CID 141287996
6-[4-[[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]methyl]phenyl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 1306086
7-chloro-6-[4-(hydroxymethyl)anilino]quinoline-5,8-dione
CID 155903166
6-(4-phenylpiperazin-1-yl)quinoline-5,8-dione
CID 66574354
(4-piperidin-1-ylphenyl)methanesulfonyl chloride
CID 117437268
6-[[4-(azepan-1-ylsulfonyl)phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 20914265

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-[(4-piperidin-1-ylphenyl)methyl]quinoline-5,8-dione?
The IUPAC name of 7-chloro-6-[(4-piperidin-1-ylphenyl)methyl]quinoline-5,8-dione (CID 165021121) is 7-chloro-6-[(4-piperidin-1-ylphenyl)methyl]quinoline-5,8-dione.
What is the SMILES notation for 7-chloro-6-[(4-piperidin-1-ylphenyl)methyl]quinoline-5,8-dione?
The canonical SMILES for 7-chloro-6-[(4-piperidin-1-ylphenyl)methyl]quinoline-5,8-dione is O=C1C(Cc2ccc(N3CCCCC3)cc2)=C(Cl)C(=O)c2ncccc21.
What is the InChIKey of 7-chloro-6-[(4-piperidin-1-ylphenyl)methyl]quinoline-5,8-dione?
The InChIKey is LEGPNHWSFRLYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2/c22-18-17(20(25)16-5-4-10-23-19(16)21(18)26)13-14-6-8-15(9-7-14)24-11-2-1-3-12-24/h4-10H,1-3,11-13H2.
What are the key properties of 7-chloro-6-[(4-piperidin-1-ylphenyl)methyl]quinoline-5,8-dione?
7-chloro-6-[(4-piperidin-1-ylphenyl)methyl]quinoline-5,8-dione has a molecular weight of 366.85 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-[(4-piperidin-1-ylphenyl)methyl]quinoline-5,8-dione is sourced from PubChem (CID 165021121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).