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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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).