ethyl 2-heptyl-4-oxo-1H-1,6-naphthyridine-3-carboxylate

C18H24N2O3 — CID 90670732

IUPACethyl 2-heptyl-4-oxo-1H-1,6-naphthyridine-3-carboxylate
SMILESCCCCCCCc1[nH]c2ccncc2c(=O)c1C(=O)OCC
InChIInChI=1S/C18H24N2O3/c1-3-5-6-7-8-9-15-16(18(22)23-4-2)17(21)13-12-19-11-10-14(13)20-15/h10-12H,3-9H2,1-2H3,(H,20,21)
InChIKeyWBWRQRGADOKVEN-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.61
Rot. Bonds8

About ethyl 2-heptyl-4-oxo-1H-1,6-naphthyridine-3-carboxylate

ethyl 2-heptyl-4-oxo-1H-1,6-naphthyridine-3-carboxylate (PubChem CID 90670732) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is ethyl 2-heptyl-4-oxo-1H-1,6-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-heptyl-4-oxo-1H-1,6-naphthyridine-3-carboxylate
PubChem CID90670732
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Nameethyl 2-heptyl-4-oxo-1H-1,6-naphthyridine-3-carboxylate
SMILESCCCCCCCc1[nH]c2ccncc2c(=O)c1C(=O)OCC
InChIInChI=1S/C18H24N2O3/c1-3-5-6-7-8-9-15-16(18(22)23-4-2)17(21)13-12-19-11-10-14(13)20-15/h10-12H,3-9H2,1-2H3,(H,20,21)
InChIKeyWBWRQRGADOKVEN-UHFFFAOYSA-N
XLogP3.61
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 ethyl 2-heptyl-4-oxo-1H-1,6-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 2-heptyl-4-oxo-1H-1,6-naphthyridine-3-carboxylate (CID 90670732) is ethyl 2-heptyl-4-oxo-1H-1,6-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-heptyl-4-oxo-1H-1,6-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 2-heptyl-4-oxo-1H-1,6-naphthyridine-3-carboxylate is CCCCCCCc1[nH]c2ccncc2c(=O)c1C(=O)OCC.
What is the InChIKey of ethyl 2-heptyl-4-oxo-1H-1,6-naphthyridine-3-carboxylate?
The InChIKey is WBWRQRGADOKVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-3-5-6-7-8-9-15-16(18(22)23-4-2)17(21)13-12-19-11-10-14(13)20-15/h10-12H,3-9H2,1-2H3,(H,20,21).
What are the key properties of ethyl 2-heptyl-4-oxo-1H-1,6-naphthyridine-3-carboxylate?
ethyl 2-heptyl-4-oxo-1H-1,6-naphthyridine-3-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-heptyl-4-oxo-1H-1,6-naphthyridine-3-carboxylate is sourced from PubChem (CID 90670732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).