ethyl 1-(3-ethynylphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate

C19H14N2O3 — CID 11659719

IUPACethyl 1-(3-ethynylphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESC#Cc1cccc(-n2cc(C(=O)OCC)c(=O)c3cccnc32)c1
InChIInChI=1S/C19H14N2O3/c1-3-13-7-5-8-14(11-13)21-12-16(19(23)24-4-2)17(22)15-9-6-10-20-18(15)21/h1,5-12H,4H2,2H3
InChIKeyBSHMECUISZJGDD-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.54
Rot. Bonds3

About ethyl 1-(3-ethynylphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate

ethyl 1-(3-ethynylphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate (PubChem CID 11659719) has the molecular formula C19H14N2O3 and a molecular weight of 318.33 g/mol. Its IUPAC name is ethyl 1-(3-ethynylphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-ethynylphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate
PubChem CID11659719
Molecular FormulaC19H14N2O3
Molecular Weight318.33 g/mol
Exact Mass318.10
IUPAC Nameethyl 1-(3-ethynylphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESC#Cc1cccc(-n2cc(C(=O)OCC)c(=O)c3cccnc32)c1
InChIInChI=1S/C19H14N2O3/c1-3-13-7-5-8-14(11-13)21-12-16(19(23)24-4-2)17(22)15-9-6-10-20-18(15)21/h1,5-12H,4H2,2H3
InChIKeyBSHMECUISZJGDD-UHFFFAOYSA-N
XLogP2.54
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(3-ethynylphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 1-[3-[2-(1-hydroxypyridin-1-ium-3-yl)ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 4-oxo-1-[3-(2-pyridin-3-ylethynyl)phenyl]-1,8-naphthyridine-3-carboxylate
CID 160692055
ethyl 4-oxo-1-pyridin-3-yl-1,8-naphthyridine-3-carboxylate
CID 12972530
ethyl 4-oxo-1-quinolin-8-yl-1,8-naphthyridine-3-carboxylate
CID 70014598
ethyl 4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]benzoate
CID 69158388
1-[3-[2-(1-oxidopyridin-1-ium-4-yl)ethynyl]phenyl]-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide
CID 10180698
ethyl 1-(4-aminocyclohexyl)-4-oxo-1,8-naphthyridine-3-carboxylate
CID 70240562
N-methyl-4-oxo-1-[3-[2-(1,2,5-thiadiazol-3-yl)ethynyl]phenyl]-1,8-naphthyridine-3-carboxamide
CID 10362759
1-(3-bromophenyl)-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide
CID 12991318
N-cyclopropyl-4-oxo-1-[3-(2-pyridin-3-ylethynyl)phenyl]-1,8-naphthyridine-3-carboxamide
CID 10136016
ethyl 2-ethynylpyridine-3-carboxylate
CID 54287317
1-(3-bromophenyl)-4-oxo-N'-propan-2-yl-1,8-naphthyridine-3-carbohydrazide
CID 172761635
N-cyclopropyl-1-(3-hydroxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxamide
CID 58870012

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-ethynylphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 1-(3-ethynylphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate (CID 11659719) is ethyl 1-(3-ethynylphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-ethynylphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 1-(3-ethynylphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate is C#Cc1cccc(-n2cc(C(=O)OCC)c(=O)c3cccnc32)c1.
What is the InChIKey of ethyl 1-(3-ethynylphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate?
The InChIKey is BSHMECUISZJGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O3/c1-3-13-7-5-8-14(11-13)21-12-16(19(23)24-4-2)17(22)15-9-6-10-20-18(15)21/h1,5-12H,4H2,2H3.
What are the key properties of ethyl 1-(3-ethynylphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate?
ethyl 1-(3-ethynylphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 318.33 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-ethynylphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 11659719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).