N-[(2Z,4Z)-2-aminohepta-2,4,6-trien-3-yl]-8-hydroxy-4-oxo-1H-quinoline-2-carboxamide

C17H17N3O3 — CID 143597076

IUPACN-[(2Z,4Z)-2-aminohepta-2,4,6-trien-3-yl]-8-hydroxy-4-oxo-1H-quinoline-2-carboxamide
SMILESC=C/C=C\C(NC(=O)c1cc(=O)c2cccc(O)c2[nH]1)=C(/C)N
InChIInChI=1S/C17H17N3O3/c1-3-4-7-12(10(2)18)20-17(23)13-9-15(22)11-6-5-8-14(21)16(11)19-13/h3-9,21H,1,18H2,2H3,(H,19,22)(H,20,23)/b7-4-,12-10-
InChIKeyLGGQJXJTYAAUOJ-BXOIZCENSA-N
MW311.34 g/mol
LogP1.90
Rot. Bonds4

About N-[(2Z,4Z)-2-aminohepta-2,4,6-trien-3-yl]-8-hydroxy-4-oxo-1H-quinoline-2-carboxamide

N-[(2Z,4Z)-2-aminohepta-2,4,6-trien-3-yl]-8-hydroxy-4-oxo-1H-quinoline-2-carboxamide (PubChem CID 143597076) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is N-[(2Z,4Z)-2-aminohepta-2,4,6-trien-3-yl]-8-hydroxy-4-oxo-1H-quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(2Z,4Z)-2-aminohepta-2,4,6-trien-3-yl]-8-hydroxy-4-oxo-1H-quinoline-2-carboxamide
PubChem CID143597076
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC NameN-[(2Z,4Z)-2-aminohepta-2,4,6-trien-3-yl]-8-hydroxy-4-oxo-1H-quinoline-2-carboxamide
SMILESC=C/C=C\C(NC(=O)c1cc(=O)c2cccc(O)c2[nH]1)=C(/C)N
InChIInChI=1S/C17H17N3O3/c1-3-4-7-12(10(2)18)20-17(23)13-9-15(22)11-6-5-8-14(21)16(11)19-13/h3-9,21H,1,18H2,2H3,(H,19,22)(H,20,23)/b7-4-,12-10-
InChIKeyLGGQJXJTYAAUOJ-BXOIZCENSA-N
XLogP1.90
TPSA108.21 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(2Z,4Z)-2-aminohepta-2,4,6-trien-3-yl]-8-hydroxy-4-oxo-1H-quinoline-2-carboxamide with MolForge

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Related Compounds

N-(2-hydroxyphenyl)-8-(methanesulfonamido)-4-oxo-1H-quinoline-2-carboxamide
CID 71562973
(8-hydroxy-4-oxo-1H-quinolin-2-yl) hydrogen carbonate
CID 67177306
8-fluoro-4-oxo-N-[(4-sulfamoylphenyl)methyl]-1H-quinoline-2-carboxamide
CID 74232223
N-ethyl-4-oxo-1H-quinoline-2-carboxamide
CID 47115379
[4-(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)oxy-4-oxobutanimidoyl] 8-hydroxy-4-oxo-1H-quinoline-2-carboxylate
CID 19094691
acetamide;4-oxo-1H-quinoline-2-carboxylic acid
CID 160920347
[(4S)-5-[2-(2-hydroxybenzoyl)hydrazinyl]-4-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-5-oxopentanoyl] 2-hydroxybenzoate
CID 504843
4-oxo-8-phenyl-1H-quinoline-2-carboxylic acid
CID 63376604
(4S)-4-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-5-oxo-5-[2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)ethylamino]pentanoic acid
CID 504870
2-[(4-oxo-8-sulfooxy-1H-quinoline-2-carbonyl)amino]acetic acid
CID 163041158
2-(8-hydroxy-2-methyl-4-oxo-1H-quinolin-3-yl)acetic acid
CID 84696464
methyl 4-oxo-8-phenylsulfanyl-1H-quinoline-2-carboxylate
CID 90673434

Frequently Asked Questions

What is the IUPAC name of N-[(2Z,4Z)-2-aminohepta-2,4,6-trien-3-yl]-8-hydroxy-4-oxo-1H-quinoline-2-carboxamide?
The IUPAC name of N-[(2Z,4Z)-2-aminohepta-2,4,6-trien-3-yl]-8-hydroxy-4-oxo-1H-quinoline-2-carboxamide (CID 143597076) is N-[(2Z,4Z)-2-aminohepta-2,4,6-trien-3-yl]-8-hydroxy-4-oxo-1H-quinoline-2-carboxamide.
What is the SMILES notation for N-[(2Z,4Z)-2-aminohepta-2,4,6-trien-3-yl]-8-hydroxy-4-oxo-1H-quinoline-2-carboxamide?
The canonical SMILES for N-[(2Z,4Z)-2-aminohepta-2,4,6-trien-3-yl]-8-hydroxy-4-oxo-1H-quinoline-2-carboxamide is C=C/C=C\C(NC(=O)c1cc(=O)c2cccc(O)c2[nH]1)=C(/C)N.
What is the InChIKey of N-[(2Z,4Z)-2-aminohepta-2,4,6-trien-3-yl]-8-hydroxy-4-oxo-1H-quinoline-2-carboxamide?
The InChIKey is LGGQJXJTYAAUOJ-BXOIZCENSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-3-4-7-12(10(2)18)20-17(23)13-9-15(22)11-6-5-8-14(21)16(11)19-13/h3-9,21H,1,18H2,2H3,(H,19,22)(H,20,23)/b7-4-,12-10-.
What are the key properties of N-[(2Z,4Z)-2-aminohepta-2,4,6-trien-3-yl]-8-hydroxy-4-oxo-1H-quinoline-2-carboxamide?
N-[(2Z,4Z)-2-aminohepta-2,4,6-trien-3-yl]-8-hydroxy-4-oxo-1H-quinoline-2-carboxamide has a molecular weight of 311.34 g/mol, XLogP of 1.90, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z,4Z)-2-aminohepta-2,4,6-trien-3-yl]-8-hydroxy-4-oxo-1H-quinoline-2-carboxamide is sourced from PubChem (CID 143597076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).