7-(3-pyridin-3-ylprop-2-enoylamino)heptanoic acid

C15H20N2O3 — CID 74872321

IUPAC7-(3-pyridin-3-ylprop-2-enoylamino)heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)C=Cc1cccnc1
InChIInChI=1S/C15H20N2O3/c18-14(9-8-13-6-5-10-16-12-13)17-11-4-2-1-3-7-15(19)20/h5-6,8-10,12H,1-4,7,11H2,(H,17,18)(H,19,20)
InChIKeyADWYLCMXWFDEKE-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.25
Rot. Bonds9

About 7-(3-pyridin-3-ylprop-2-enoylamino)heptanoic acid

7-(3-pyridin-3-ylprop-2-enoylamino)heptanoic acid (PubChem CID 74872321) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 7-(3-pyridin-3-ylprop-2-enoylamino)heptanoic acid.

Molecular Properties

Compound Name7-(3-pyridin-3-ylprop-2-enoylamino)heptanoic acid
PubChem CID74872321
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name7-(3-pyridin-3-ylprop-2-enoylamino)heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)C=Cc1cccnc1
InChIInChI=1S/C15H20N2O3/c18-14(9-8-13-6-5-10-16-12-13)17-11-4-2-1-3-7-15(19)20/h5-6,8-10,12H,1-4,7,11H2,(H,17,18)(H,19,20)
InChIKeyADWYLCMXWFDEKE-UHFFFAOYSA-N
XLogP2.25
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2-hydroxyethyl)-3-pyridin-3-ylprop-2-enamide
CID 43416816
4-methyl-6-(3-pyridin-3-ylprop-2-enoylamino)hexanoic acid
CID 77024850
6-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]hexanoic acid
CID 43238449
3-pyridin-3-yl-N-(3-sulfonylpropyl)prop-2-enamide
CID 173201309
(E)-N-(5-hydroxy-4-methylpentyl)-3-pyridin-3-ylprop-2-enamide
CID 113340817
N-hydroxy-6-[[(Z)-3-phenylprop-2-enoyl]amino]hexanamide
CID 87214827
(E)-7-pyridin-3-ylhept-6-enoic acid
CID 13417279
N-[4-(propylaminocarbamoyl)phenyl]-7-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]heptanamide
CID 167438165
(E)-N-[5-[4-(phenylsulfamoyl)phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide
CID 155540057
N-[6-(1-benzoylpiperidin-4-yl)hexyl]-3-pyridin-3-ylprop-2-enamide
CID 68649734
6-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]hexanoic acid
CID 129303294
4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoic acid
CID 74868291

Frequently Asked Questions

What is the IUPAC name of 7-(3-pyridin-3-ylprop-2-enoylamino)heptanoic acid?
The IUPAC name of 7-(3-pyridin-3-ylprop-2-enoylamino)heptanoic acid (CID 74872321) is 7-(3-pyridin-3-ylprop-2-enoylamino)heptanoic acid.
What is the SMILES notation for 7-(3-pyridin-3-ylprop-2-enoylamino)heptanoic acid?
The canonical SMILES for 7-(3-pyridin-3-ylprop-2-enoylamino)heptanoic acid is O=C(O)CCCCCCNC(=O)C=Cc1cccnc1.
What is the InChIKey of 7-(3-pyridin-3-ylprop-2-enoylamino)heptanoic acid?
The InChIKey is ADWYLCMXWFDEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c18-14(9-8-13-6-5-10-16-12-13)17-11-4-2-1-3-7-15(19)20/h5-6,8-10,12H,1-4,7,11H2,(H,17,18)(H,19,20).
What are the key properties of 7-(3-pyridin-3-ylprop-2-enoylamino)heptanoic acid?
7-(3-pyridin-3-ylprop-2-enoylamino)heptanoic acid has a molecular weight of 276.34 g/mol, XLogP of 2.25, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-pyridin-3-ylprop-2-enoylamino)heptanoic acid is sourced from PubChem (CID 74872321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).