4-chloro-N-(3-piperidin-1-ylpropyl)quinoline-2-carboxamide

C36H44Cl2N6O2 — CID 139188850

IUPAC4-chloro-N-(3-piperidin-1-ylpropyl)quinoline-2-carboxamide
SMILESO=C(NCCCN1CCCCC1)c1cc(Cl)c2ccccc2n1.O=C(NCCCN1CCCCC1)c1cc(Cl)c2ccccc2n1
InChIInChI=1S/2C18H22ClN3O/c2*19-15-13-17(21-16-8-3-2-7-14(15)16)18(23)20-9-6-12-22-10-4-1-5-11-22/h2*2-3,7-8,13H,1,4-6,9-12H2,(H,20,23)
InChIKeyPYHIOWFCYZEMDR-UHFFFAOYSA-N
MW663.69 g/mol
LogP6.99
Rot. Bonds10

About 4-chloro-N-(3-piperidin-1-ylpropyl)quinoline-2-carboxamide

4-chloro-N-(3-piperidin-1-ylpropyl)quinoline-2-carboxamide (PubChem CID 139188850) has the molecular formula C36H44Cl2N6O2 and a molecular weight of 663.69 g/mol. Its IUPAC name is 4-chloro-N-(3-piperidin-1-ylpropyl)quinoline-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-(3-piperidin-1-ylpropyl)quinoline-2-carboxamide
PubChem CID139188850
Molecular FormulaC36H44Cl2N6O2
Molecular Weight663.69 g/mol
Exact Mass662.29
IUPAC Name4-chloro-N-(3-piperidin-1-ylpropyl)quinoline-2-carboxamide
SMILESO=C(NCCCN1CCCCC1)c1cc(Cl)c2ccccc2n1.O=C(NCCCN1CCCCC1)c1cc(Cl)c2ccccc2n1
InChIInChI=1S/2C18H22ClN3O/c2*19-15-13-17(21-16-8-3-2-7-14(15)16)18(23)20-9-6-12-22-10-4-1-5-11-22/h2*2-3,7-8,13H,1,4-6,9-12H2,(H,20,23)
InChIKeyPYHIOWFCYZEMDR-UHFFFAOYSA-N
XLogP6.99
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.69
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-pyrrolidin-1-ylpropyl)quinoline-2-carboxamide
CID 51110395
4-chloro-N-(2-sulfamoylethyl)quinoline-2-carboxamide
CID 63375727
2-(4-chlorophenyl)sulfanyl-N-(3-pyrrolidin-1-ylpropyl)quinoline-4-carboxamide
CID 4255716
N-(3-piperidin-1-ylpropyl)-2-pyridin-4-ylquinoline-4-carboxamide
CID 4077298
4-chloro-N-(cyclopentylmethyl)quinoline-2-carboxamide
CID 63376122
4-chloro-N-(4-methylpiperazin-1-yl)quinoline-2-carboxamide
CID 83017398
1-[[(4-chloroquinoline-2-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449917
4-chloro-N-[2-oxo-2-(propan-2-ylamino)ethyl]quinoline-2-carboxamide
CID 63375816
N-[2-(azepan-1-yl)ethyl]-2-methylquinoline-4-carboxamide
CID 46291441
3-[(4-chloroquinoline-2-carbonyl)amino]-2-hydroxypropanoic acid
CID 66166666
N-(2-bromoprop-2-enyl)-4-chloroquinoline-2-carboxamide
CID 113465028
N-but-2-ynyl-4-chloroquinoline-2-carboxamide
CID 113464582

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-piperidin-1-ylpropyl)quinoline-2-carboxamide?
The IUPAC name of 4-chloro-N-(3-piperidin-1-ylpropyl)quinoline-2-carboxamide (CID 139188850) is 4-chloro-N-(3-piperidin-1-ylpropyl)quinoline-2-carboxamide.
What is the SMILES notation for 4-chloro-N-(3-piperidin-1-ylpropyl)quinoline-2-carboxamide?
The canonical SMILES for 4-chloro-N-(3-piperidin-1-ylpropyl)quinoline-2-carboxamide is O=C(NCCCN1CCCCC1)c1cc(Cl)c2ccccc2n1.O=C(NCCCN1CCCCC1)c1cc(Cl)c2ccccc2n1.
What is the InChIKey of 4-chloro-N-(3-piperidin-1-ylpropyl)quinoline-2-carboxamide?
The InChIKey is PYHIOWFCYZEMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H22ClN3O/c2*19-15-13-17(21-16-8-3-2-7-14(15)16)18(23)20-9-6-12-22-10-4-1-5-11-22/h2*2-3,7-8,13H,1,4-6,9-12H2,(H,20,23).
What are the key properties of 4-chloro-N-(3-piperidin-1-ylpropyl)quinoline-2-carboxamide?
4-chloro-N-(3-piperidin-1-ylpropyl)quinoline-2-carboxamide has a molecular weight of 663.69 g/mol, XLogP of 6.99, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-piperidin-1-ylpropyl)quinoline-2-carboxamide is sourced from PubChem (CID 139188850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).