1-hexyl-N-naphthalen-1-yl-4-oxoquinoline-3-carboxamide

C26H26N2O2 — CID 11703995

IUPAC1-hexyl-N-naphthalen-1-yl-4-oxoquinoline-3-carboxamide
SMILESCCCCCCn1cc(C(=O)Nc2cccc3ccccc23)c(=O)c2ccccc21
InChIInChI=1S/C26H26N2O2/c1-2-3-4-9-17-28-18-22(25(29)21-14-7-8-16-24(21)28)26(30)27-23-15-10-12-19-11-5-6-13-20(19)23/h5-8,10-16,18H,2-4,9,17H2,1H3,(H,27,30)
InChIKeyRMSJFQOLSVAHTG-UHFFFAOYSA-N
MW398.51 g/mol
LogP5.99
Rot. Bonds7

About 1-hexyl-N-naphthalen-1-yl-4-oxoquinoline-3-carboxamide

1-hexyl-N-naphthalen-1-yl-4-oxoquinoline-3-carboxamide (PubChem CID 11703995) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 1-hexyl-N-naphthalen-1-yl-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-hexyl-N-naphthalen-1-yl-4-oxoquinoline-3-carboxamide
PubChem CID11703995
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Name1-hexyl-N-naphthalen-1-yl-4-oxoquinoline-3-carboxamide
SMILESCCCCCCn1cc(C(=O)Nc2cccc3ccccc23)c(=O)c2ccccc21
InChIInChI=1S/C26H26N2O2/c1-2-3-4-9-17-28-18-22(25(29)21-14-7-8-16-24(21)28)26(30)27-23-15-10-12-19-11-5-6-13-20(19)23/h5-8,10-16,18H,2-4,9,17H2,1H3,(H,27,30)
InChIKeyRMSJFQOLSVAHTG-UHFFFAOYSA-N
XLogP5.99
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-hexyl-N-naphthalen-1-yl-4-oxoquinoline-3-carboxamide?
The IUPAC name of 1-hexyl-N-naphthalen-1-yl-4-oxoquinoline-3-carboxamide (CID 11703995) is 1-hexyl-N-naphthalen-1-yl-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for 1-hexyl-N-naphthalen-1-yl-4-oxoquinoline-3-carboxamide?
The canonical SMILES for 1-hexyl-N-naphthalen-1-yl-4-oxoquinoline-3-carboxamide is CCCCCCn1cc(C(=O)Nc2cccc3ccccc23)c(=O)c2ccccc21.
What is the InChIKey of 1-hexyl-N-naphthalen-1-yl-4-oxoquinoline-3-carboxamide?
The InChIKey is RMSJFQOLSVAHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2/c1-2-3-4-9-17-28-18-22(25(29)21-14-7-8-16-24(21)28)26(30)27-23-15-10-12-19-11-5-6-13-20(19)23/h5-8,10-16,18H,2-4,9,17H2,1H3,(H,27,30).
What are the key properties of 1-hexyl-N-naphthalen-1-yl-4-oxoquinoline-3-carboxamide?
1-hexyl-N-naphthalen-1-yl-4-oxoquinoline-3-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-N-naphthalen-1-yl-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 11703995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).