ethyl 6-bromo-1-[(1-methylimidazol-4-yl)methyl]-4-oxo-1,7-naphthyridine-3-carboxylate

C16H15BrN4O3 — CID 86665055

IUPACethyl 6-bromo-1-[(1-methylimidazol-4-yl)methyl]-4-oxo-1,7-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2cn(C)cn2)c2cnc(Br)cc2c1=O
InChIInChI=1S/C16H15BrN4O3/c1-3-24-16(23)12-8-21(7-10-6-20(2)9-19-10)13-5-18-14(17)4-11(13)15(12)22/h4-6,8-9H,3,7H2,1-2H3
InChIKeyKSMKBIUHPXNARU-UHFFFAOYSA-N
MW391.23 g/mol
LogP2.12
Rot. Bonds4

About ethyl 6-bromo-1-[(1-methylimidazol-4-yl)methyl]-4-oxo-1,7-naphthyridine-3-carboxylate

ethyl 6-bromo-1-[(1-methylimidazol-4-yl)methyl]-4-oxo-1,7-naphthyridine-3-carboxylate (PubChem CID 86665055) has the molecular formula C16H15BrN4O3 and a molecular weight of 391.23 g/mol. Its IUPAC name is ethyl 6-bromo-1-[(1-methylimidazol-4-yl)methyl]-4-oxo-1,7-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-1-[(1-methylimidazol-4-yl)methyl]-4-oxo-1,7-naphthyridine-3-carboxylate
PubChem CID86665055
Molecular FormulaC16H15BrN4O3
Molecular Weight391.23 g/mol
Exact Mass390.03
IUPAC Nameethyl 6-bromo-1-[(1-methylimidazol-4-yl)methyl]-4-oxo-1,7-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2cn(C)cn2)c2cnc(Br)cc2c1=O
InChIInChI=1S/C16H15BrN4O3/c1-3-24-16(23)12-8-21(7-10-6-20(2)9-19-10)13-5-18-14(17)4-11(13)15(12)22/h4-6,8-9H,3,7H2,1-2H3
InChIKeyKSMKBIUHPXNARU-UHFFFAOYSA-N
XLogP2.12
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.23
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-bromo-1-(2-methoxyethyl)-4-oxo-1,7-naphthyridine-3-carboxylate
CID 87918822
ethyl 6-bromo-4-oxo-1-(pyridin-4-ylmethyl)-1,7-naphthyridine-3-carboxylate
CID 87918839
ethyl 6-bromo-1-(2-morpholin-4-ylethyl)-4-oxo-1,7-naphthyridine-3-carboxylate
CID 87918848
6-chloro-1-ethyl-4-oxo-1,7-naphthyridine-3-carboxylic acid;ethyl 6-chloro-1-ethyl-4-oxo-1,7-naphthyridine-3-carboxylate;methane;phosphane
CID 163541939
ethyl 6-bromo-1-[(2,4-dimethylphenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 94674276
ethyl 6-methyl-4-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carboxylate
CID 143904177
ethyl 6-bromo-1-[(3-chlorophenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 94674290
ethyl 1-[(3-bromophenyl)methyl]-6-fluoro-4-oxoquinoline-3-carboxylate
CID 94674240
ethyl 1-[(1-bromonaphthalen-2-yl)methyl]-6-methyl-4-oxoquinoline-3-carboxylate
CID 138970467
ethyl 1-[(5-bromo-2-pyridinyl)methyl]-8-fluoro-4-oxoquinoline-3-carboxylate
CID 58206231
ethyl 6-aminooxy-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 90120654
ethyl 1-ethyl-4-oxo-7-piperazin-1-yl-1,6-naphthyridine-3-carboxylate
CID 12804052

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-1-[(1-methylimidazol-4-yl)methyl]-4-oxo-1,7-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 6-bromo-1-[(1-methylimidazol-4-yl)methyl]-4-oxo-1,7-naphthyridine-3-carboxylate (CID 86665055) is ethyl 6-bromo-1-[(1-methylimidazol-4-yl)methyl]-4-oxo-1,7-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-1-[(1-methylimidazol-4-yl)methyl]-4-oxo-1,7-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-1-[(1-methylimidazol-4-yl)methyl]-4-oxo-1,7-naphthyridine-3-carboxylate is CCOC(=O)c1cn(Cc2cn(C)cn2)c2cnc(Br)cc2c1=O.
What is the InChIKey of ethyl 6-bromo-1-[(1-methylimidazol-4-yl)methyl]-4-oxo-1,7-naphthyridine-3-carboxylate?
The InChIKey is KSMKBIUHPXNARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4O3/c1-3-24-16(23)12-8-21(7-10-6-20(2)9-19-10)13-5-18-14(17)4-11(13)15(12)22/h4-6,8-9H,3,7H2,1-2H3.
What are the key properties of ethyl 6-bromo-1-[(1-methylimidazol-4-yl)methyl]-4-oxo-1,7-naphthyridine-3-carboxylate?
ethyl 6-bromo-1-[(1-methylimidazol-4-yl)methyl]-4-oxo-1,7-naphthyridine-3-carboxylate has a molecular weight of 391.23 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-1-[(1-methylimidazol-4-yl)methyl]-4-oxo-1,7-naphthyridine-3-carboxylate is sourced from PubChem (CID 86665055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).