1-[(E)-2-methylpent-2-enoyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid

C16H19NO3 — CID 43325445

IUPAC1-[(E)-2-methylpent-2-enoyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid
SMILESCC/C=C(\C)C(=O)N1CCCc2cc(C(=O)O)ccc21
InChIInChI=1S/C16H19NO3/c1-3-5-11(2)15(18)17-9-4-6-12-10-13(16(19)20)7-8-14(12)17/h5,7-8,10H,3-4,6,9H2,1-2H3,(H,19,20)/b11-5+
InChIKeyPMXTYGLIJLIYFU-VZUCSPMQSA-N
MW273.33 g/mol
LogP3.02
Rot. Bonds3

About 1-[(E)-2-methylpent-2-enoyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid

1-[(E)-2-methylpent-2-enoyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid (PubChem CID 43325445) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 1-[(E)-2-methylpent-2-enoyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-2-methylpent-2-enoyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid
PubChem CID43325445
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name1-[(E)-2-methylpent-2-enoyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid
SMILESCC/C=C(\C)C(=O)N1CCCc2cc(C(=O)O)ccc21
InChIInChI=1S/C16H19NO3/c1-3-5-11(2)15(18)17-9-4-6-12-10-13(16(19)20)7-8-14(12)17/h5,7-8,10H,3-4,6,9H2,1-2H3,(H,19,20)/b11-5+
InChIKeyPMXTYGLIJLIYFU-VZUCSPMQSA-N
XLogP3.02
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(E)-2-methylpent-2-enoyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(butan-2-ylamino)acetyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 61157597
1-[2-(ethylamino)-2-methylpropanoyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 62834215
1-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-2-bromobutan-1-one
CID 82136334
1-(2-aminopentanoyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 61157588
1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 60759910
1-(2-methoxy-2-methylpropanoyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 103018179
1-(2-methylcyclopropanecarbonyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 43325464
1-(2-aminohexanoyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 61157599
1-butanoyl-2,3-dihydroindole-5-carboxylic acid
CID 43142326
1-[2-(methylamino)propanoyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 62638451
1-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-2-(methylamino)ethanone
CID 82118496
1-[1-(aminomethyl)cyclobutanecarbonyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 115448262

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-methylpent-2-enoyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid?
The IUPAC name of 1-[(E)-2-methylpent-2-enoyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid (CID 43325445) is 1-[(E)-2-methylpent-2-enoyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid.
What is the SMILES notation for 1-[(E)-2-methylpent-2-enoyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid?
The canonical SMILES for 1-[(E)-2-methylpent-2-enoyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid is CC/C=C(\C)C(=O)N1CCCc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-[(E)-2-methylpent-2-enoyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid?
The InChIKey is PMXTYGLIJLIYFU-VZUCSPMQSA-N. The full InChI is InChI=1S/C16H19NO3/c1-3-5-11(2)15(18)17-9-4-6-12-10-13(16(19)20)7-8-14(12)17/h5,7-8,10H,3-4,6,9H2,1-2H3,(H,19,20)/b11-5+.
What are the key properties of 1-[(E)-2-methylpent-2-enoyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid?
1-[(E)-2-methylpent-2-enoyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-methylpent-2-enoyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid is sourced from PubChem (CID 43325445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).