2-methylidene-4-(1-methylpyrazol-4-yl)-N-(4-methylpyridin-1-ium-2-yl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide

C21H24N5O2+ — CID 4751757

IUPAC2-methylidene-4-(1-methylpyrazol-4-yl)-N-(4-methylpyridin-1-ium-2-yl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide
SMILESC=C1NC2=C(C(=O)CCC2)C(c2cnn(C)c2)C1C(=O)Nc1cc(C)cc[nH+]1
InChIInChI=1S/C21H23N5O2/c1-12-7-8-22-17(9-12)25-21(28)18-13(2)24-15-5-4-6-16(27)20(15)19(18)14-10-23-26(3)11-14/h7-11,18-19,24H,2,4-6H2,1,3H3,(H,22,25,28)/p+1
InChIKeyQRCCOVAPCPISMX-UHFFFAOYSA-O
MW378.46 g/mol
LogP2.01
Rot. Bonds3

About 2-methylidene-4-(1-methylpyrazol-4-yl)-N-(4-methylpyridin-1-ium-2-yl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide

2-methylidene-4-(1-methylpyrazol-4-yl)-N-(4-methylpyridin-1-ium-2-yl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide (PubChem CID 4751757) has the molecular formula C21H24N5O2+ and a molecular weight of 378.46 g/mol. Its IUPAC name is 2-methylidene-4-(1-methylpyrazol-4-yl)-N-(4-methylpyridin-1-ium-2-yl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide.

Molecular Properties

Compound Name2-methylidene-4-(1-methylpyrazol-4-yl)-N-(4-methylpyridin-1-ium-2-yl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide
PubChem CID4751757
Molecular FormulaC21H24N5O2+
Molecular Weight378.46 g/mol
Exact Mass378.19
IUPAC Name2-methylidene-4-(1-methylpyrazol-4-yl)-N-(4-methylpyridin-1-ium-2-yl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide
SMILESC=C1NC2=C(C(=O)CCC2)C(c2cnn(C)c2)C1C(=O)Nc1cc(C)cc[nH+]1
InChIInChI=1S/C21H23N5O2/c1-12-7-8-22-17(9-12)25-21(28)18-13(2)24-15-5-4-6-16(27)20(15)19(18)14-10-23-26(3)11-14/h7-11,18-19,24H,2,4-6H2,1,3H3,(H,22,25,28)/p+1
InChIKeyQRCCOVAPCPISMX-UHFFFAOYSA-O
XLogP2.01
TPSA90.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-methylidene-4-(1-methylpyrazol-4-yl)-N-(4-methylpyridin-1-ium-2-yl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide with MolForge

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Related Compounds

4-(1,3-dimethylpyrazol-4-yl)-2-methylidene-5-oxo-N-pyridin-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide
CID 4751761
N-(5-bromopyridin-1-ium-2-yl)-4-[4-methoxy-3-(phenoxymethyl)phenyl]-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide
CID 4748856
methyl 4-(3-chlorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4073933
(4R)-N-(1,3-benzothiazol-2-yl)-2-methyl-4-(1-methylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 51415048
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120932206
4-[5-(3-chlorophenyl)furan-2-yl]-2-methylidene-5-oxo-7-phenyl-N-pyridin-1-ium-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide
CID 4749690
ethyl 4-(3-iodophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 3627478
methyl 2-methylidene-4-(6-methylpyridin-1-ium-2-yl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4753265
4-(4-ethoxy-3-methoxyphenyl)-2-methylidene-3-(piperidine-1-carbonyl)-1,3,4,6,7,8-hexahydroquinolin-5-one
CID 4102067
4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-7,7-dimethyl-2-methylidene-N-(4-methyl-2-pyridinyl)-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxamide
CID 4750006
4-(3-chlorophenyl)-2-methylidene-3-(morpholine-4-carbonyl)-1,3,4,6,7,8-hexahydroquinolin-5-one
CID 5140144
2-methylidene-N-(3-methylpyridin-1-ium-2-yl)-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide
CID 4748880

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-4-(1-methylpyrazol-4-yl)-N-(4-methylpyridin-1-ium-2-yl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide?
The IUPAC name of 2-methylidene-4-(1-methylpyrazol-4-yl)-N-(4-methylpyridin-1-ium-2-yl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide (CID 4751757) is 2-methylidene-4-(1-methylpyrazol-4-yl)-N-(4-methylpyridin-1-ium-2-yl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide.
What is the SMILES notation for 2-methylidene-4-(1-methylpyrazol-4-yl)-N-(4-methylpyridin-1-ium-2-yl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide?
The canonical SMILES for 2-methylidene-4-(1-methylpyrazol-4-yl)-N-(4-methylpyridin-1-ium-2-yl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide is C=C1NC2=C(C(=O)CCC2)C(c2cnn(C)c2)C1C(=O)Nc1cc(C)cc[nH+]1.
What is the InChIKey of 2-methylidene-4-(1-methylpyrazol-4-yl)-N-(4-methylpyridin-1-ium-2-yl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide?
The InChIKey is QRCCOVAPCPISMX-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23N5O2/c1-12-7-8-22-17(9-12)25-21(28)18-13(2)24-15-5-4-6-16(27)20(15)19(18)14-10-23-26(3)11-14/h7-11,18-19,24H,2,4-6H2,1,3H3,(H,22,25,28)/p+1.
What are the key properties of 2-methylidene-4-(1-methylpyrazol-4-yl)-N-(4-methylpyridin-1-ium-2-yl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide?
2-methylidene-4-(1-methylpyrazol-4-yl)-N-(4-methylpyridin-1-ium-2-yl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide has a molecular weight of 378.46 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-4-(1-methylpyrazol-4-yl)-N-(4-methylpyridin-1-ium-2-yl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide is sourced from PubChem (CID 4751757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).