5-[methyl-[(1Z,3E)-3-methylhexa-1,3-dienyl]amino]quinoline-2-carboxylic acid

C18H20N2O2 — CID 176957909

IUPAC5-[methyl-[(1Z,3E)-3-methylhexa-1,3-dienyl]amino]quinoline-2-carboxylic acid
SMILESCC/C=C(C)/C=C\N(C)c1cccc2nc(C(=O)O)ccc12
InChIInChI=1S/C18H20N2O2/c1-4-6-13(2)11-12-20(3)17-8-5-7-15-14(17)9-10-16(19-15)18(21)22/h5-12H,4H2,1-3H3,(H,21,22)/b12-11-,13-6+
InChIKeyHYOGOAASWYIRRO-CNZPJCCLSA-N
MW296.37 g/mol
LogP4.24
Rot. Bonds5

About 5-[methyl-[(1Z,3E)-3-methylhexa-1,3-dienyl]amino]quinoline-2-carboxylic acid

5-[methyl-[(1Z,3E)-3-methylhexa-1,3-dienyl]amino]quinoline-2-carboxylic acid (PubChem CID 176957909) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 5-[methyl-[(1Z,3E)-3-methylhexa-1,3-dienyl]amino]quinoline-2-carboxylic acid.

Molecular Properties

Compound Name5-[methyl-[(1Z,3E)-3-methylhexa-1,3-dienyl]amino]quinoline-2-carboxylic acid
PubChem CID176957909
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name5-[methyl-[(1Z,3E)-3-methylhexa-1,3-dienyl]amino]quinoline-2-carboxylic acid
SMILESCC/C=C(C)/C=C\N(C)c1cccc2nc(C(=O)O)ccc12
InChIInChI=1S/C18H20N2O2/c1-4-6-13(2)11-12-20(3)17-8-5-7-15-14(17)9-10-16(19-15)18(21)22/h5-12H,4H2,1-3H3,(H,21,22)/b12-11-,13-6+
InChIKeyHYOGOAASWYIRRO-CNZPJCCLSA-N
XLogP4.24
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[methyl-[(1Z,3E)-3-methylhexa-1,3-dienyl]amino]quinoline-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 5-[[(1Z,3Z)-3-chlorohexa-1,3-dienyl]-methylamino]quinoline-2-carboxylate
CID 176958000
5-[methyl-[(1E,3E)-3-methyl-2-nitrohexa-1,3-dienyl]amino]quinoline-2-carboxylic acid
CID 176957921
5-propan-2-ylquinoline-2-carboxylic acid
CID 166734564
4-[1-hydroxypropan-2-yl(methyl)amino]quinoline-2-carboxylic acid
CID 113426065
4-(dipropylamino)quinoline-2-carboxylic acid
CID 63528337
5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]quinoline-2-carboxylic acid
CID 176957739
2-[(2-hydroxy-2-methylpropyl)-methylamino]quinoline-5-carboxylic acid
CID 79380053
4-[2-(dimethylamino)propylamino]quinoline-2-carboxylic acid
CID 63377739
6-fluoro-5-methylquinoline-2-carboxylic acid
CID 97036802
copper;quinoline-2-carboxylic acid
CID 68537473
europium;quinoline-2-carboxylic acid
CID 87730482
6-[[2-(dimethylamino)phenyl]methyl-methylamino]pyridine-2-carboxylic acid
CID 122057521

Frequently Asked Questions

What is the IUPAC name of 5-[methyl-[(1Z,3E)-3-methylhexa-1,3-dienyl]amino]quinoline-2-carboxylic acid?
The IUPAC name of 5-[methyl-[(1Z,3E)-3-methylhexa-1,3-dienyl]amino]quinoline-2-carboxylic acid (CID 176957909) is 5-[methyl-[(1Z,3E)-3-methylhexa-1,3-dienyl]amino]quinoline-2-carboxylic acid.
What is the SMILES notation for 5-[methyl-[(1Z,3E)-3-methylhexa-1,3-dienyl]amino]quinoline-2-carboxylic acid?
The canonical SMILES for 5-[methyl-[(1Z,3E)-3-methylhexa-1,3-dienyl]amino]quinoline-2-carboxylic acid is CC/C=C(C)/C=C\N(C)c1cccc2nc(C(=O)O)ccc12.
What is the InChIKey of 5-[methyl-[(1Z,3E)-3-methylhexa-1,3-dienyl]amino]quinoline-2-carboxylic acid?
The InChIKey is HYOGOAASWYIRRO-CNZPJCCLSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-4-6-13(2)11-12-20(3)17-8-5-7-15-14(17)9-10-16(19-15)18(21)22/h5-12H,4H2,1-3H3,(H,21,22)/b12-11-,13-6+.
What are the key properties of 5-[methyl-[(1Z,3E)-3-methylhexa-1,3-dienyl]amino]quinoline-2-carboxylic acid?
5-[methyl-[(1Z,3E)-3-methylhexa-1,3-dienyl]amino]quinoline-2-carboxylic acid has a molecular weight of 296.37 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl-[(1Z,3E)-3-methylhexa-1,3-dienyl]amino]quinoline-2-carboxylic acid is sourced from PubChem (CID 176957909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).