1-heptyl-4-hydroxy-2-oxo-N-pyrazin-2-ylquinoline-3-carboxamide

C21H24N4O3 — CID 54688352

IUPAC1-heptyl-4-hydroxy-2-oxo-N-pyrazin-2-ylquinoline-3-carboxamide
SMILESCCCCCCCn1c(=O)c(C(=O)Nc2cnccn2)c(O)c2ccccc21
InChIInChI=1S/C21H24N4O3/c1-2-3-4-5-8-13-25-16-10-7-6-9-15(16)19(26)18(21(25)28)20(27)24-17-14-22-11-12-23-17/h6-7,9-12,14,26H,2-5,8,13H2,1H3,(H,23,24,27)
InChIKeyIONTWAIDPPMSMW-UHFFFAOYSA-N
MW380.45 g/mol
LogP3.72
Rot. Bonds8

About 1-heptyl-4-hydroxy-2-oxo-N-pyrazin-2-ylquinoline-3-carboxamide

1-heptyl-4-hydroxy-2-oxo-N-pyrazin-2-ylquinoline-3-carboxamide (PubChem CID 54688352) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 1-heptyl-4-hydroxy-2-oxo-N-pyrazin-2-ylquinoline-3-carboxamide.

Molecular Properties

Compound Name1-heptyl-4-hydroxy-2-oxo-N-pyrazin-2-ylquinoline-3-carboxamide
PubChem CID54688352
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name1-heptyl-4-hydroxy-2-oxo-N-pyrazin-2-ylquinoline-3-carboxamide
SMILESCCCCCCCn1c(=O)c(C(=O)Nc2cnccn2)c(O)c2ccccc21
InChIInChI=1S/C21H24N4O3/c1-2-3-4-5-8-13-25-16-10-7-6-9-15(16)19(26)18(21(25)28)20(27)24-17-14-22-11-12-23-17/h6-7,9-12,14,26H,2-5,8,13H2,1H3,(H,23,24,27)
InChIKeyIONTWAIDPPMSMW-UHFFFAOYSA-N
XLogP3.72
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-heptyl-4-hydroxy-2-oxo-N-pyrazin-2-ylquinoline-3-carboxamide?
The IUPAC name of 1-heptyl-4-hydroxy-2-oxo-N-pyrazin-2-ylquinoline-3-carboxamide (CID 54688352) is 1-heptyl-4-hydroxy-2-oxo-N-pyrazin-2-ylquinoline-3-carboxamide.
What is the SMILES notation for 1-heptyl-4-hydroxy-2-oxo-N-pyrazin-2-ylquinoline-3-carboxamide?
The canonical SMILES for 1-heptyl-4-hydroxy-2-oxo-N-pyrazin-2-ylquinoline-3-carboxamide is CCCCCCCn1c(=O)c(C(=O)Nc2cnccn2)c(O)c2ccccc21.
What is the InChIKey of 1-heptyl-4-hydroxy-2-oxo-N-pyrazin-2-ylquinoline-3-carboxamide?
The InChIKey is IONTWAIDPPMSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-2-3-4-5-8-13-25-16-10-7-6-9-15(16)19(26)18(21(25)28)20(27)24-17-14-22-11-12-23-17/h6-7,9-12,14,26H,2-5,8,13H2,1H3,(H,23,24,27).
What are the key properties of 1-heptyl-4-hydroxy-2-oxo-N-pyrazin-2-ylquinoline-3-carboxamide?
1-heptyl-4-hydroxy-2-oxo-N-pyrazin-2-ylquinoline-3-carboxamide has a molecular weight of 380.45 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-4-hydroxy-2-oxo-N-pyrazin-2-ylquinoline-3-carboxamide is sourced from PubChem (CID 54688352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).