ethyl 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-1-(4-methoxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate

C24H27FN4O4 — CID 11385492

IUPACethyl 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-1-(4-methoxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(OC)cc2)c2nc(N3C[C@@H](C)N[C@@H](C)C3)c(F)cc2c1=O
InChIInChI=1S/C24H27FN4O4/c1-5-33-24(31)19-13-29(16-6-8-17(32-4)9-7-16)22-18(21(19)30)10-20(25)23(27-22)28-11-14(2)26-15(3)12-28/h6-10,13-15,26H,5,11-12H2,1-4H3/t14-,15+
InChIKeyYMYMXUYEZQACNF-GASCZTMLSA-N
MW454.50 g/mol
LogP2.90
Rot. Bonds5

About ethyl 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-1-(4-methoxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate

ethyl 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-1-(4-methoxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate (PubChem CID 11385492) has the molecular formula C24H27FN4O4 and a molecular weight of 454.50 g/mol. Its IUPAC name is ethyl 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-1-(4-methoxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-1-(4-methoxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate
PubChem CID11385492
Molecular FormulaC24H27FN4O4
Molecular Weight454.50 g/mol
Exact Mass454.20
IUPAC Nameethyl 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-1-(4-methoxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(OC)cc2)c2nc(N3C[C@@H](C)N[C@@H](C)C3)c(F)cc2c1=O
InChIInChI=1S/C24H27FN4O4/c1-5-33-24(31)19-13-29(16-6-8-17(32-4)9-7-16)22-18(21(19)30)10-20(25)23(27-22)28-11-14(2)26-15(3)12-28/h6-10,13-15,26H,5,11-12H2,1-4H3/t14-,15+
InChIKeyYMYMXUYEZQACNF-GASCZTMLSA-N
XLogP2.90
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 7-[(3S,4R)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-1-(4-methoxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate
CID 11247666
CID 163919531
CID 163919531
ethyl 6,7,8-trifluoro-1-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylate
CID 23359023
7-[(3aR,4R,7aS)-4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6-fluoro-1-(4-methoxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 11155197
ethyl 7-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate
CID 10972101
ethyl 7-(3-aminopyrrolidin-1-yl)-6-fluoro-4-oxo-1-pyridin-2-yl-1,8-naphthyridine-3-carboxylate
CID 10862218
ethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxo-7-piperazin-1-yl-1,8-naphthyridine-3-carboxylate
CID 10669529
ethyl 1-cyclohexyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,8-naphthyridine-3-carboxylate
CID 46947192
sodium 1-tert-butyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 45028410
ethyl 7-(3-acetamidopyrrolidin-1-yl)-6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxylate
CID 18985315
ethyl 1-(2,4-difluorophenyl)-7-[3-(2,2-dimethylpropylideneamino)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
CID 19694997
ethyl 8-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3,5-dimethylpiperazin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 68678399

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-1-(4-methoxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-1-(4-methoxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate (CID 11385492) is ethyl 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-1-(4-methoxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-1-(4-methoxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-1-(4-methoxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1cn(-c2ccc(OC)cc2)c2nc(N3C[C@@H](C)N[C@@H](C)C3)c(F)cc2c1=O.
What is the InChIKey of ethyl 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-1-(4-methoxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate?
The InChIKey is YMYMXUYEZQACNF-GASCZTMLSA-N. The full InChI is InChI=1S/C24H27FN4O4/c1-5-33-24(31)19-13-29(16-6-8-17(32-4)9-7-16)22-18(21(19)30)10-20(25)23(27-22)28-11-14(2)26-15(3)12-28/h6-10,13-15,26H,5,11-12H2,1-4H3/t14-,15+.
What are the key properties of ethyl 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-1-(4-methoxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate?
ethyl 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-1-(4-methoxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 454.50 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-1-(4-methoxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 11385492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).