methyl 2-methylidene-4-(6-methylpyridin-1-ium-2-yl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate

C18H21N2O3+ — CID 4753265

IUPACmethyl 2-methylidene-4-(6-methylpyridin-1-ium-2-yl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
SMILESC=C1NC2=C(C(=O)CCC2)C(c2cccc(C)[nH+]2)C1C(=O)OC
InChIInChI=1S/C18H20N2O3/c1-10-6-4-7-13(19-10)17-15(18(22)23-3)11(2)20-12-8-5-9-14(21)16(12)17/h4,6-7,15,17,20H,2,5,8-9H2,1,3H3/p+1
InChIKeyOXLAJLBGEIZWAK-UHFFFAOYSA-O
MW313.38 g/mol
LogP1.81
Rot. Bonds2

About methyl 2-methylidene-4-(6-methylpyridin-1-ium-2-yl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate

methyl 2-methylidene-4-(6-methylpyridin-1-ium-2-yl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate (PubChem CID 4753265) has the molecular formula C18H21N2O3+ and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl 2-methylidene-4-(6-methylpyridin-1-ium-2-yl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methylidene-4-(6-methylpyridin-1-ium-2-yl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
PubChem CID4753265
Molecular FormulaC18H21N2O3+
Molecular Weight313.38 g/mol
Exact Mass313.15
IUPAC Namemethyl 2-methylidene-4-(6-methylpyridin-1-ium-2-yl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
SMILESC=C1NC2=C(C(=O)CCC2)C(c2cccc(C)[nH+]2)C1C(=O)OC
InChIInChI=1S/C18H20N2O3/c1-10-6-4-7-13(19-10)17-15(18(22)23-3)11(2)20-12-8-5-9-14(21)16(12)17/h4,6-7,15,17,20H,2,5,8-9H2,1,3H3/p+1
InChIKeyOXLAJLBGEIZWAK-UHFFFAOYSA-O
XLogP1.81
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

methyl 4-(3-chlorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4073933
methyl 2-methylidene-5-oxo-4-pyridin-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 5046526
ethyl 4-(2-methoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4058936
ethyl 4-(3-iodophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 3627478
benzyl 4-(2,3-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 3314774
cyclohexyl 4-(2,3-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 5069490
propan-2-yl 4-(4-ethylphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 3503723
methyl 4-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4748522
benzyl 4-[4-(dimethylamino)phenyl]-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4657266
cyclohexyl 4-(4-bromophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4118898
ethyl 4-(2-bromo-4,5-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 5170817
benzyl 2-methylidene-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 5222719

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylidene-4-(6-methylpyridin-1-ium-2-yl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The IUPAC name of methyl 2-methylidene-4-(6-methylpyridin-1-ium-2-yl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate (CID 4753265) is methyl 2-methylidene-4-(6-methylpyridin-1-ium-2-yl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-methylidene-4-(6-methylpyridin-1-ium-2-yl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The canonical SMILES for methyl 2-methylidene-4-(6-methylpyridin-1-ium-2-yl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate is C=C1NC2=C(C(=O)CCC2)C(c2cccc(C)[nH+]2)C1C(=O)OC.
What is the InChIKey of methyl 2-methylidene-4-(6-methylpyridin-1-ium-2-yl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The InChIKey is OXLAJLBGEIZWAK-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20N2O3/c1-10-6-4-7-13(19-10)17-15(18(22)23-3)11(2)20-12-8-5-9-14(21)16(12)17/h4,6-7,15,17,20H,2,5,8-9H2,1,3H3/p+1.
What are the key properties of methyl 2-methylidene-4-(6-methylpyridin-1-ium-2-yl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
methyl 2-methylidene-4-(6-methylpyridin-1-ium-2-yl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate has a molecular weight of 313.38 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylidene-4-(6-methylpyridin-1-ium-2-yl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate is sourced from PubChem (CID 4753265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).