(E)-2-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]hex-4-enoic acid

C17H22N2O4 — CID 120692535

IUPAC(E)-2-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1cc2c([nH]c1=O)CCCCC2)C(=O)O
InChIInChI=1S/C17H22N2O4/c1-2-3-8-14(17(22)23)19-16(21)12-10-11-7-5-4-6-9-13(11)18-15(12)20/h2-3,10,14H,4-9H2,1H3,(H,18,20)(H,19,21)(H,22,23)/b3-2+
InChIKeyGYVVKMBRCIUCDL-NSCUHMNNSA-N
MW318.37 g/mol
LogP1.79
Rot. Bonds5

About (E)-2-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]hex-4-enoic acid

(E)-2-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]hex-4-enoic acid (PubChem CID 120692535) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is (E)-2-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]hex-4-enoic acid
PubChem CID120692535
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name(E)-2-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1cc2c([nH]c1=O)CCCCC2)C(=O)O
InChIInChI=1S/C17H22N2O4/c1-2-3-8-14(17(22)23)19-16(21)12-10-11-7-5-4-6-9-13(11)18-15(12)20/h2-3,10,14H,4-9H2,1H3,(H,18,20)(H,19,21)(H,22,23)/b3-2+
InChIKeyGYVVKMBRCIUCDL-NSCUHMNNSA-N
XLogP1.79
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-2-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]hex-4-enoic acid with MolForge

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Related Compounds

(2S,3S)-3-methyl-2-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]pentanoic acid
CID 119194079
3-methyl-2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]butanoic acid
CID 119169921
(2R)-2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]-2-phenylacetic acid
CID 119368016
N-(2-hydroxy-2,3-dimethylpentyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 111477834
(E)-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]hex-4-enoic acid
CID 120693475
N-(2-amino-1-cyclohexylethyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide;hydrochloride
CID 119591704
(E)-2-[(2,5-dibromothiophene-3-carbonyl)amino]hex-4-enoic acid
CID 120693306
N-[(2R)-1-(2-methoxyphenyl)propan-2-yl]-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide
CID 51498116
(E)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]hex-4-enoic acid
CID 120693151
N-[2-(ethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide;hydrochloride
CID 119508881
N-[(E)-3-tert-butylsulfonylprop-2-enyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 170637867
N-[(4-methylphenyl)methyl]-2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxamide
CID 66495254

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]hex-4-enoic acid (CID 120692535) is (E)-2-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]hex-4-enoic acid is C/C=C/CC(NC(=O)c1cc2c([nH]c1=O)CCCCC2)C(=O)O.
What is the InChIKey of (E)-2-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]hex-4-enoic acid?
The InChIKey is GYVVKMBRCIUCDL-NSCUHMNNSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-2-3-8-14(17(22)23)19-16(21)12-10-11-7-5-4-6-9-13(11)18-15(12)20/h2-3,10,14H,4-9H2,1H3,(H,18,20)(H,19,21)(H,22,23)/b3-2+.
What are the key properties of (E)-2-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]hex-4-enoic acid?
(E)-2-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]hex-4-enoic acid has a molecular weight of 318.37 g/mol, XLogP of 1.79, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]hex-4-enoic acid is sourced from PubChem (CID 120692535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).