1-ethyl-N-(3-imidazol-1-ylpropyl)-6-[(E)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]-4-oxoquinoline-3-carboxamide

C26H27N7O3 — CID 155565322

IUPAC1-ethyl-N-(3-imidazol-1-ylpropyl)-6-[(E)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]-4-oxoquinoline-3-carboxamide
SMILESCCn1cc(C(=O)NCCCn2ccnc2)c(=O)c2cc(/C(C)=N/NC(=O)c3ccncc3)ccc21
InChIInChI=1S/C26H27N7O3/c1-3-33-16-22(26(36)29-9-4-13-32-14-12-28-17-32)24(34)21-15-20(5-6-23(21)33)18(2)30-31-25(35)19-7-10-27-11-8-19/h5-8,10-12,14-17H,3-4,9,13H2,1-2H3,(H,29,36)(H,31,35)/b30-18+
InChIKeyOFHWNFITTIXFOY-UXHLAJHPSA-N
MW485.55 g/mol
LogP2.59
Rot. Bonds9

About 1-ethyl-N-(3-imidazol-1-ylpropyl)-6-[(E)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]-4-oxoquinoline-3-carboxamide

1-ethyl-N-(3-imidazol-1-ylpropyl)-6-[(E)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]-4-oxoquinoline-3-carboxamide (PubChem CID 155565322) has the molecular formula C26H27N7O3 and a molecular weight of 485.55 g/mol. Its IUPAC name is 1-ethyl-N-(3-imidazol-1-ylpropyl)-6-[(E)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-(3-imidazol-1-ylpropyl)-6-[(E)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]-4-oxoquinoline-3-carboxamide
PubChem CID155565322
Molecular FormulaC26H27N7O3
Molecular Weight485.55 g/mol
Exact Mass485.22
IUPAC Name1-ethyl-N-(3-imidazol-1-ylpropyl)-6-[(E)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]-4-oxoquinoline-3-carboxamide
SMILESCCn1cc(C(=O)NCCCn2ccnc2)c(=O)c2cc(/C(C)=N/NC(=O)c3ccncc3)ccc21
InChIInChI=1S/C26H27N7O3/c1-3-33-16-22(26(36)29-9-4-13-32-14-12-28-17-32)24(34)21-15-20(5-6-23(21)33)18(2)30-31-25(35)19-7-10-27-11-8-19/h5-8,10-12,14-17H,3-4,9,13H2,1-2H3,(H,29,36)(H,31,35)/b30-18+
InChIKeyOFHWNFITTIXFOY-UXHLAJHPSA-N
XLogP2.59
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide chloride
CID 53351812
N-(3-imidazol-1-ylpropyl)-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 157037964
1-ethyl-N-(3-methoxypropyl)-4-oxo-6-(trifluoromethyl)quinoline-3-carboxamide
CID 30133526
1-ethyl-6-methyl-4-oxo-N-(pyridin-4-ylmethyl)quinoline-3-carboxamide
CID 30132048
N-(3-imidazol-1-ylpropyl)-1-methylpyridin-1-ium-4-carboxamide
CID 39847983
N-(3-imidazol-1-ylpropyl)-4-methoxybenzamide;hydrochloride
CID 6603491
N-(3-imidazol-1-ylpropyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 2994069
N-(3-imidazol-1-ylpropyl)-2-methyl-5-sulfanylbenzamide
CID 107022178
4-amino-N-(3-imidazol-1-ylpropyl)-3-methylbenzamide
CID 28993545
6-chloro-1-ethyl-N-(2-hydroxyethyl)-4-oxoquinoline-3-carboxamide
CID 30132194
N-(3-imidazol-1-ylpropyl)-3-iodo-4-methylbenzamide
CID 118203012
5-bromo-N-(3-imidazol-1-ylpropyl)-2-methylbenzamide
CID 65307454

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-(3-imidazol-1-ylpropyl)-6-[(E)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]-4-oxoquinoline-3-carboxamide?
The IUPAC name of 1-ethyl-N-(3-imidazol-1-ylpropyl)-6-[(E)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]-4-oxoquinoline-3-carboxamide (CID 155565322) is 1-ethyl-N-(3-imidazol-1-ylpropyl)-6-[(E)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for 1-ethyl-N-(3-imidazol-1-ylpropyl)-6-[(E)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]-4-oxoquinoline-3-carboxamide?
The canonical SMILES for 1-ethyl-N-(3-imidazol-1-ylpropyl)-6-[(E)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]-4-oxoquinoline-3-carboxamide is CCn1cc(C(=O)NCCCn2ccnc2)c(=O)c2cc(/C(C)=N/NC(=O)c3ccncc3)ccc21.
What is the InChIKey of 1-ethyl-N-(3-imidazol-1-ylpropyl)-6-[(E)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]-4-oxoquinoline-3-carboxamide?
The InChIKey is OFHWNFITTIXFOY-UXHLAJHPSA-N. The full InChI is InChI=1S/C26H27N7O3/c1-3-33-16-22(26(36)29-9-4-13-32-14-12-28-17-32)24(34)21-15-20(5-6-23(21)33)18(2)30-31-25(35)19-7-10-27-11-8-19/h5-8,10-12,14-17H,3-4,9,13H2,1-2H3,(H,29,36)(H,31,35)/b30-18+.
What are the key properties of 1-ethyl-N-(3-imidazol-1-ylpropyl)-6-[(E)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]-4-oxoquinoline-3-carboxamide?
1-ethyl-N-(3-imidazol-1-ylpropyl)-6-[(E)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]-4-oxoquinoline-3-carboxamide has a molecular weight of 485.55 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(3-imidazol-1-ylpropyl)-6-[(E)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 155565322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).