4-(6-chloro-1-methyl-2,3-didehydro-4H-pyridazin-2-ium-5-yl)-N-pentylquinoline-2-carboxamide

C20H22ClN4O+ — CID 178088841

IUPAC4-(6-chloro-1-methyl-2,3-didehydro-4H-pyridazin-2-ium-5-yl)-N-pentylquinoline-2-carboxamide
SMILESCCCCCNC(=O)c1cc(C2=C(Cl)N(C)[N+]#CC2)c2ccccc2n1
InChIInChI=1S/C20H21ClN4O/c1-3-4-7-11-22-20(26)18-13-16(14-8-5-6-9-17(14)24-18)15-10-12-23-25(2)19(15)21/h5-6,8-9,13H,3-4,7,10-11H2,1-2H3/p+1
InChIKeyDKQROAUHOIUJSN-UHFFFAOYSA-O
MW369.88 g/mol
LogP4.65
Rot. Bonds6

About 4-(6-chloro-1-methyl-2,3-didehydro-4H-pyridazin-2-ium-5-yl)-N-pentylquinoline-2-carboxamide

4-(6-chloro-1-methyl-2,3-didehydro-4H-pyridazin-2-ium-5-yl)-N-pentylquinoline-2-carboxamide (PubChem CID 178088841) has the molecular formula C20H22ClN4O+ and a molecular weight of 369.88 g/mol. Its IUPAC name is 4-(6-chloro-1-methyl-2,3-didehydro-4H-pyridazin-2-ium-5-yl)-N-pentylquinoline-2-carboxamide.

Molecular Properties

Compound Name4-(6-chloro-1-methyl-2,3-didehydro-4H-pyridazin-2-ium-5-yl)-N-pentylquinoline-2-carboxamide
PubChem CID178088841
Molecular FormulaC20H22ClN4O+
Molecular Weight369.88 g/mol
Exact Mass369.15
IUPAC Name4-(6-chloro-1-methyl-2,3-didehydro-4H-pyridazin-2-ium-5-yl)-N-pentylquinoline-2-carboxamide
SMILESCCCCCNC(=O)c1cc(C2=C(Cl)N(C)[N+]#CC2)c2ccccc2n1
InChIInChI=1S/C20H21ClN4O/c1-3-4-7-11-22-20(26)18-13-16(14-8-5-6-9-17(14)24-18)15-10-12-23-25(2)19(15)21/h5-6,8-9,13H,3-4,7,10-11H2,1-2H3/p+1
InChIKeyDKQROAUHOIUJSN-UHFFFAOYSA-O
XLogP4.65
TPSA49.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.88
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-pentylquinoline-2-carboxamide
CID 178088871
4-(2-adamantyl)-N-butylquinoline-2-carboxamide
CID 5273600
N-butyl-2-chloroquinoline-4-carboxamide
CID 14813194
4-chloro-N-(3-piperidin-1-ylpropyl)quinoline-2-carboxamide
CID 139188850
N-(3-cyclopropylpropyl)-4-(1,5-dimethyltriazol-4-yl)quinoline-2-carboxamide
CID 178088836
N-(2-acetamidoethyl)-4-chloroquinoline-2-carboxamide
CID 63375771
4-(dimethylamino)-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]quinoline-2-carboxamide
CID 124737653
4-chloro-N-hexylpyridine-2-carboxamide
CID 60656473
N-dodecyl-2-phenylquinoline-4-carboxamide
CID 4169141
2-(2-methylphenyl)-N-undecylquinoline-4-carboxamide
CID 4162028
4-amino-N-(2-butoxyethyl)quinoline-2-carboxamide
CID 63375414
2-(1,5-dimethylpyrazol-4-yl)-N-octadecylquinoline-4-carboxamide
CID 19512342

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-1-methyl-2,3-didehydro-4H-pyridazin-2-ium-5-yl)-N-pentylquinoline-2-carboxamide?
The IUPAC name of 4-(6-chloro-1-methyl-2,3-didehydro-4H-pyridazin-2-ium-5-yl)-N-pentylquinoline-2-carboxamide (CID 178088841) is 4-(6-chloro-1-methyl-2,3-didehydro-4H-pyridazin-2-ium-5-yl)-N-pentylquinoline-2-carboxamide.
What is the SMILES notation for 4-(6-chloro-1-methyl-2,3-didehydro-4H-pyridazin-2-ium-5-yl)-N-pentylquinoline-2-carboxamide?
The canonical SMILES for 4-(6-chloro-1-methyl-2,3-didehydro-4H-pyridazin-2-ium-5-yl)-N-pentylquinoline-2-carboxamide is CCCCCNC(=O)c1cc(C2=C(Cl)N(C)[N+]#CC2)c2ccccc2n1.
What is the InChIKey of 4-(6-chloro-1-methyl-2,3-didehydro-4H-pyridazin-2-ium-5-yl)-N-pentylquinoline-2-carboxamide?
The InChIKey is DKQROAUHOIUJSN-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21ClN4O/c1-3-4-7-11-22-20(26)18-13-16(14-8-5-6-9-17(14)24-18)15-10-12-23-25(2)19(15)21/h5-6,8-9,13H,3-4,7,10-11H2,1-2H3/p+1.
What are the key properties of 4-(6-chloro-1-methyl-2,3-didehydro-4H-pyridazin-2-ium-5-yl)-N-pentylquinoline-2-carboxamide?
4-(6-chloro-1-methyl-2,3-didehydro-4H-pyridazin-2-ium-5-yl)-N-pentylquinoline-2-carboxamide has a molecular weight of 369.88 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-1-methyl-2,3-didehydro-4H-pyridazin-2-ium-5-yl)-N-pentylquinoline-2-carboxamide is sourced from PubChem (CID 178088841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).