ethyl 1,4-dihydroxy-6-[methyl(2-phenylethyl)carbamoyl]-2-oxo-1,8-naphthyridine-3-carboxylate

C21H21N3O6 — CID 54735049

IUPACethyl 1,4-dihydroxy-6-[methyl(2-phenylethyl)carbamoyl]-2-oxo-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(O)c2cc(C(=O)N(C)CCc3ccccc3)cnc2n(O)c1=O
InChIInChI=1S/C21H21N3O6/c1-3-30-21(28)16-17(25)15-11-14(12-22-18(15)24(29)20(16)27)19(26)23(2)10-9-13-7-5-4-6-8-13/h4-8,11-12,25,29H,3,9-10H2,1-2H3
InChIKeyILACJTPMDKZKJY-UHFFFAOYSA-N
MW411.41 g/mol
LogP1.83
Rot. Bonds6

About ethyl 1,4-dihydroxy-6-[methyl(2-phenylethyl)carbamoyl]-2-oxo-1,8-naphthyridine-3-carboxylate

ethyl 1,4-dihydroxy-6-[methyl(2-phenylethyl)carbamoyl]-2-oxo-1,8-naphthyridine-3-carboxylate (PubChem CID 54735049) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is ethyl 1,4-dihydroxy-6-[methyl(2-phenylethyl)carbamoyl]-2-oxo-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1,4-dihydroxy-6-[methyl(2-phenylethyl)carbamoyl]-2-oxo-1,8-naphthyridine-3-carboxylate
PubChem CID54735049
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Nameethyl 1,4-dihydroxy-6-[methyl(2-phenylethyl)carbamoyl]-2-oxo-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(O)c2cc(C(=O)N(C)CCc3ccccc3)cnc2n(O)c1=O
InChIInChI=1S/C21H21N3O6/c1-3-30-21(28)16-17(25)15-11-14(12-22-18(15)24(29)20(16)27)19(26)23(2)10-9-13-7-5-4-6-8-13/h4-8,11-12,25,29H,3,9-10H2,1-2H3
InChIKeyILACJTPMDKZKJY-UHFFFAOYSA-N
XLogP1.83
TPSA121.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,4-dihydroxy-6-[methyl(2-phenylethyl)carbamoyl]-2-oxo-1,8-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 1,4-dihydroxy-6-[methyl(2-phenylethyl)carbamoyl]-2-oxo-1,8-naphthyridine-3-carboxylate (CID 54735049) is ethyl 1,4-dihydroxy-6-[methyl(2-phenylethyl)carbamoyl]-2-oxo-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 1,4-dihydroxy-6-[methyl(2-phenylethyl)carbamoyl]-2-oxo-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 1,4-dihydroxy-6-[methyl(2-phenylethyl)carbamoyl]-2-oxo-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1c(O)c2cc(C(=O)N(C)CCc3ccccc3)cnc2n(O)c1=O.
What is the InChIKey of ethyl 1,4-dihydroxy-6-[methyl(2-phenylethyl)carbamoyl]-2-oxo-1,8-naphthyridine-3-carboxylate?
The InChIKey is ILACJTPMDKZKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-3-30-21(28)16-17(25)15-11-14(12-22-18(15)24(29)20(16)27)19(26)23(2)10-9-13-7-5-4-6-8-13/h4-8,11-12,25,29H,3,9-10H2,1-2H3.
What are the key properties of ethyl 1,4-dihydroxy-6-[methyl(2-phenylethyl)carbamoyl]-2-oxo-1,8-naphthyridine-3-carboxylate?
ethyl 1,4-dihydroxy-6-[methyl(2-phenylethyl)carbamoyl]-2-oxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 411.41 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,4-dihydroxy-6-[methyl(2-phenylethyl)carbamoyl]-2-oxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 54735049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).