ethyl 1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-7-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate

C25H28FN3O6 — CID 11844091

IUPACethyl 1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-7-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(OC)cc2OC)c2nc(N3CCC[C@H]3CO)c(F)cc2c1=O
InChIInChI=1S/C25H28FN3O6/c1-4-35-25(32)19-13-28(12-15-7-8-17(33-2)10-21(15)34-3)23-18(22(19)31)11-20(26)24(27-23)29-9-5-6-16(29)14-30/h7-8,10-11,13,16,30H,4-6,9,12,14H2,1-3H3/t16-/m0/s1
InChIKeyPNEVSWTVGUXZCY-INIZCTEOSA-N
MW485.51 g/mol
LogP2.74
Rot. Bonds8

About ethyl 1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-7-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate

ethyl 1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-7-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate (PubChem CID 11844091) has the molecular formula C25H28FN3O6 and a molecular weight of 485.51 g/mol. Its IUPAC name is ethyl 1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-7-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-7-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate
PubChem CID11844091
Molecular FormulaC25H28FN3O6
Molecular Weight485.51 g/mol
Exact Mass485.20
IUPAC Nameethyl 1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-7-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(OC)cc2OC)c2nc(N3CCC[C@H]3CO)c(F)cc2c1=O
InChIInChI=1S/C25H28FN3O6/c1-4-35-25(32)19-13-28(12-15-7-8-17(33-2)10-21(15)34-3)23-18(22(19)31)11-20(26)24(27-23)29-9-5-6-16(29)14-30/h7-8,10-11,13,16,30H,4-6,9,12,14H2,1-3H3/t16-/m0/s1
InChIKeyPNEVSWTVGUXZCY-INIZCTEOSA-N
XLogP2.74
TPSA103.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-7-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate with MolForge

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Related Compounds

1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-7-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 11843542
(15S)-7-[(2,4-dimethoxyphenyl)methyl]-4-oxo-7,9,11,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid
CID 69030578
tert-butyl N-[(3S)-1-[6-carbamoyl-8-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]carbamate
CID 67275409
7-[3-[4-(diaminomethylideneamino)butylamino]pyrrolidin-1-yl]-1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 10076370
ethyl 7-(3-aminopyrrolidin-1-yl)-6-fluoro-4-oxo-1-(1,3-thiazol-2-ylmethyl)-1,8-naphthyridine-3-carboxylate
CID 11825886
7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-1-[(2-methoxyphenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 67275247
ethyl 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-1-(4-methoxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate
CID 11385492
6-[(2,4-dimethoxyphenyl)methyl]-4-methyl-9-oxo-2-phenyl-2,3-dihydro-[1,4]oxazino[3,2-b][1,8]naphthyridine-8-carboxylic acid
CID 11306323
ethyl 1-cyclohexyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,8-naphthyridine-3-carboxylate
CID 46947192
ethyl 7-[(2R)-2-(bromomethyl)pyrrolidin-1-yl]-6-fluoro-1-[4-[(4-methoxyphenyl)methoxy]phenyl]-4-oxoquinoline-3-carboxylate
CID 156848261
ethyl 1-[(2-fluorophenyl)methyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 20940937
ethyl 7-[(3S,4R)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-1-(4-methoxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate
CID 11247666

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-7-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-7-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate (CID 11844091) is ethyl 1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-7-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-7-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-7-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1cn(Cc2ccc(OC)cc2OC)c2nc(N3CCC[C@H]3CO)c(F)cc2c1=O.
What is the InChIKey of ethyl 1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-7-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate?
The InChIKey is PNEVSWTVGUXZCY-INIZCTEOSA-N. The full InChI is InChI=1S/C25H28FN3O6/c1-4-35-25(32)19-13-28(12-15-7-8-17(33-2)10-21(15)34-3)23-18(22(19)31)11-20(26)24(27-23)29-9-5-6-16(29)14-30/h7-8,10-11,13,16,30H,4-6,9,12,14H2,1-3H3/t16-/m0/s1.
What are the key properties of ethyl 1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-7-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate?
ethyl 1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-7-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 485.51 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-7-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 11844091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).