3-[4-(quinoline-2-carbonylamino)cyclohexylidene]propanoic acid

C19H20N2O3 — CID 174670110

IUPAC3-[4-(quinoline-2-carbonylamino)cyclohexylidene]propanoic acid
SMILESO=C(O)CC=C1CCC(NC(=O)c2ccc3ccccc3n2)CC1
InChIInChI=1S/C19H20N2O3/c22-18(23)12-7-13-5-9-15(10-6-13)20-19(24)17-11-8-14-3-1-2-4-16(14)21-17/h1-4,7-8,11,15H,5-6,9-10,12H2,(H,20,24)(H,22,23)/b13-7-
InChIKeyPSMZQUMQIXVHJL-QPEQYQDCSA-N
MW324.38 g/mol
LogP3.31
Rot. Bonds4

About 3-[4-(quinoline-2-carbonylamino)cyclohexylidene]propanoic acid

3-[4-(quinoline-2-carbonylamino)cyclohexylidene]propanoic acid (PubChem CID 174670110) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-[4-(quinoline-2-carbonylamino)cyclohexylidene]propanoic acid.

Molecular Properties

Compound Name3-[4-(quinoline-2-carbonylamino)cyclohexylidene]propanoic acid
PubChem CID174670110
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name3-[4-(quinoline-2-carbonylamino)cyclohexylidene]propanoic acid
SMILESO=C(O)CC=C1CCC(NC(=O)c2ccc3ccccc3n2)CC1
InChIInChI=1S/C19H20N2O3/c22-18(23)12-7-13-5-9-15(10-6-13)20-19(24)17-11-8-14-3-1-2-4-16(14)21-17/h1-4,7-8,11,15H,5-6,9-10,12H2,(H,20,24)(H,22,23)/b13-7-
InChIKeyPSMZQUMQIXVHJL-QPEQYQDCSA-N
XLogP3.31
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-oxocyclobutyl)quinoline-2-carboxamide
CID 141469344
N-[(7S)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl]quinoline-2-carboxamide
CID 99738597
2-(quinoline-2-carbonylamino)cyclopentane-1-carboxylic acid
CID 64814765
N-(1-propan-2-ylazetidin-3-yl)quinoline-2-carboxamide
CID 100627820
N-[3-(quinoline-2-carbonylamino)propyl]quinoline-2-carboxamide
CID 11603405
N-(2-aminocyclopentyl)quinoline-2-carboxamide
CID 63251270
N-(1,2,3,4-tetrahydronaphthalen-1-yl)quinoline-2-carboxamide
CID 5135545
N-[6-(quinoline-2-carbonylamino)hexyl]quinoline-2-carboxamide
CID 139197064
N-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]quinoline-2-carboxamide
CID 154803218
N'-(cyclopropanecarbonyl)quinoline-2-carbohydrazide
CID 26798961
N-(1-benzyl-2-oxopyrrolidin-3-yl)quinoline-2-carboxamide
CID 51127250
N-(cyclohexylmethyl)quinoline-2-carboxamide
CID 2496984

Frequently Asked Questions

What is the IUPAC name of 3-[4-(quinoline-2-carbonylamino)cyclohexylidene]propanoic acid?
The IUPAC name of 3-[4-(quinoline-2-carbonylamino)cyclohexylidene]propanoic acid (CID 174670110) is 3-[4-(quinoline-2-carbonylamino)cyclohexylidene]propanoic acid.
What is the SMILES notation for 3-[4-(quinoline-2-carbonylamino)cyclohexylidene]propanoic acid?
The canonical SMILES for 3-[4-(quinoline-2-carbonylamino)cyclohexylidene]propanoic acid is O=C(O)CC=C1CCC(NC(=O)c2ccc3ccccc3n2)CC1.
What is the InChIKey of 3-[4-(quinoline-2-carbonylamino)cyclohexylidene]propanoic acid?
The InChIKey is PSMZQUMQIXVHJL-QPEQYQDCSA-N. The full InChI is InChI=1S/C19H20N2O3/c22-18(23)12-7-13-5-9-15(10-6-13)20-19(24)17-11-8-14-3-1-2-4-16(14)21-17/h1-4,7-8,11,15H,5-6,9-10,12H2,(H,20,24)(H,22,23)/b13-7-.
What are the key properties of 3-[4-(quinoline-2-carbonylamino)cyclohexylidene]propanoic acid?
3-[4-(quinoline-2-carbonylamino)cyclohexylidene]propanoic acid has a molecular weight of 324.38 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(quinoline-2-carbonylamino)cyclohexylidene]propanoic acid is sourced from PubChem (CID 174670110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).