2-(4-amino-3,5-dichlorophenyl)-3-hydroxy-N-(3-imidazol-1-ylpropyl)-4-oxo-1H-quinoline-8-carboxamide

C22H19Cl2N5O3 — CID 52912494

IUPAC2-(4-amino-3,5-dichlorophenyl)-3-hydroxy-N-(3-imidazol-1-ylpropyl)-4-oxo-1H-quinoline-8-carboxamide
SMILESNc1c(Cl)cc(-c2[nH]c3c(C(=O)NCCCn4ccnc4)cccc3c(=O)c2O)cc1Cl
InChIInChI=1S/C22H19Cl2N5O3/c23-15-9-12(10-16(24)17(15)25)18-21(31)20(30)13-3-1-4-14(19(13)28-18)22(32)27-5-2-7-29-8-6-26-11-29/h1,3-4,6,8-11,31H,2,5,7,25H2,(H,27,32)(H,28,30)
InChIKeyXVPLQVYPJDRRNJ-UHFFFAOYSA-N
MW472.33 g/mol
LogP3.81
Rot. Bonds6

About 2-(4-amino-3,5-dichlorophenyl)-3-hydroxy-N-(3-imidazol-1-ylpropyl)-4-oxo-1H-quinoline-8-carboxamide

2-(4-amino-3,5-dichlorophenyl)-3-hydroxy-N-(3-imidazol-1-ylpropyl)-4-oxo-1H-quinoline-8-carboxamide (PubChem CID 52912494) has the molecular formula C22H19Cl2N5O3 and a molecular weight of 472.33 g/mol. Its IUPAC name is 2-(4-amino-3,5-dichlorophenyl)-3-hydroxy-N-(3-imidazol-1-ylpropyl)-4-oxo-1H-quinoline-8-carboxamide.

Molecular Properties

Compound Name2-(4-amino-3,5-dichlorophenyl)-3-hydroxy-N-(3-imidazol-1-ylpropyl)-4-oxo-1H-quinoline-8-carboxamide
PubChem CID52912494
Molecular FormulaC22H19Cl2N5O3
Molecular Weight472.33 g/mol
Exact Mass471.09
IUPAC Name2-(4-amino-3,5-dichlorophenyl)-3-hydroxy-N-(3-imidazol-1-ylpropyl)-4-oxo-1H-quinoline-8-carboxamide
SMILESNc1c(Cl)cc(-c2[nH]c3c(C(=O)NCCCn4ccnc4)cccc3c(=O)c2O)cc1Cl
InChIInChI=1S/C22H19Cl2N5O3/c23-15-9-12(10-16(24)17(15)25)18-21(31)20(30)13-3-1-4-14(19(13)28-18)22(32)27-5-2-7-29-8-6-26-11-29/h1,3-4,6,8-11,31H,2,5,7,25H2,(H,27,32)(H,28,30)
InChIKeyXVPLQVYPJDRRNJ-UHFFFAOYSA-N
XLogP3.81
TPSA126.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.33
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-chloro-N-(3-imidazol-1-ylpropyl)benzamide
CID 82546842
2,3-difluoro-N-(3-imidazol-1-ylpropyl)benzamide
CID 62649023
2,3-dichloro-N-(4-imidazol-1-ylbutyl)benzamide
CID 47068478
N-(3-imidazol-1-ylpropyl)-1H-indole-7-carboxamide
CID 22139224
5-amino-2,3-dichloro-N-(3-imidazol-1-ylpropyl)benzamide
CID 107183495
(6S)-N-(3-imidazol-1-ylpropyl)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide
CID 94185005
5-amino-2-hydroxy-N-(3-imidazol-1-ylpropyl)benzamide
CID 89368560
5-bromo-2-chloro-N-(3-imidazol-1-ylpropyl)benzamide
CID 2970837
3-chloro-N-(3-imidazol-1-ylpropyl)pyridine-4-carboxamide
CID 66463625
2-chloro-6-fluoro-N-(5-imidazol-1-ylpentyl)benzamide
CID 110445786
2-(4-amino-3,5-dichlorophenyl)-3-hydroxy-N-octyl-4-oxo-1H-quinoline-6-carboxamide
CID 52912386
N-(3-imidazol-1-ylpropyl)-2,3-dimethylbenzamide
CID 3274730

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3,5-dichlorophenyl)-3-hydroxy-N-(3-imidazol-1-ylpropyl)-4-oxo-1H-quinoline-8-carboxamide?
The IUPAC name of 2-(4-amino-3,5-dichlorophenyl)-3-hydroxy-N-(3-imidazol-1-ylpropyl)-4-oxo-1H-quinoline-8-carboxamide (CID 52912494) is 2-(4-amino-3,5-dichlorophenyl)-3-hydroxy-N-(3-imidazol-1-ylpropyl)-4-oxo-1H-quinoline-8-carboxamide.
What is the SMILES notation for 2-(4-amino-3,5-dichlorophenyl)-3-hydroxy-N-(3-imidazol-1-ylpropyl)-4-oxo-1H-quinoline-8-carboxamide?
The canonical SMILES for 2-(4-amino-3,5-dichlorophenyl)-3-hydroxy-N-(3-imidazol-1-ylpropyl)-4-oxo-1H-quinoline-8-carboxamide is Nc1c(Cl)cc(-c2[nH]c3c(C(=O)NCCCn4ccnc4)cccc3c(=O)c2O)cc1Cl.
What is the InChIKey of 2-(4-amino-3,5-dichlorophenyl)-3-hydroxy-N-(3-imidazol-1-ylpropyl)-4-oxo-1H-quinoline-8-carboxamide?
The InChIKey is XVPLQVYPJDRRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N5O3/c23-15-9-12(10-16(24)17(15)25)18-21(31)20(30)13-3-1-4-14(19(13)28-18)22(32)27-5-2-7-29-8-6-26-11-29/h1,3-4,6,8-11,31H,2,5,7,25H2,(H,27,32)(H,28,30).
What are the key properties of 2-(4-amino-3,5-dichlorophenyl)-3-hydroxy-N-(3-imidazol-1-ylpropyl)-4-oxo-1H-quinoline-8-carboxamide?
2-(4-amino-3,5-dichlorophenyl)-3-hydroxy-N-(3-imidazol-1-ylpropyl)-4-oxo-1H-quinoline-8-carboxamide has a molecular weight of 472.33 g/mol, XLogP of 3.81, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3,5-dichlorophenyl)-3-hydroxy-N-(3-imidazol-1-ylpropyl)-4-oxo-1H-quinoline-8-carboxamide is sourced from PubChem (CID 52912494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).