ethyl 1-[(2,4-dimethoxyphenyl)methyl]-5-ethyl-6-fluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate

C31H39FN4O7 — CID 67274857

IUPACethyl 1-[(2,4-dimethoxyphenyl)methyl]-5-ethyl-6-fluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(OC)cc2OC)c2nc(N3CCC(NC(=O)OC(C)(C)C)C3)c(F)c(CC)c2c1=O
InChIInChI=1S/C31H39FN4O7/c1-8-21-24-26(37)22(29(38)42-9-2)17-36(15-18-10-11-20(40-6)14-23(18)41-7)27(24)34-28(25(21)32)35-13-12-19(16-35)33-30(39)43-31(3,4)5/h10-11,14,17,19H,8-9,12-13,15-16H2,1-7H3,(H,33,39)
InChIKeyBYAPZJKKLFBZLW-UHFFFAOYSA-N
MW598.67 g/mol
LogP4.44
Rot. Bonds9

About ethyl 1-[(2,4-dimethoxyphenyl)methyl]-5-ethyl-6-fluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate

ethyl 1-[(2,4-dimethoxyphenyl)methyl]-5-ethyl-6-fluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate (PubChem CID 67274857) has the molecular formula C31H39FN4O7 and a molecular weight of 598.67 g/mol. Its IUPAC name is ethyl 1-[(2,4-dimethoxyphenyl)methyl]-5-ethyl-6-fluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2,4-dimethoxyphenyl)methyl]-5-ethyl-6-fluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate
PubChem CID67274857
Molecular FormulaC31H39FN4O7
Molecular Weight598.67 g/mol
Exact Mass598.28
IUPAC Nameethyl 1-[(2,4-dimethoxyphenyl)methyl]-5-ethyl-6-fluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(OC)cc2OC)c2nc(N3CCC(NC(=O)OC(C)(C)C)C3)c(F)c(CC)c2c1=O
InChIInChI=1S/C31H39FN4O7/c1-8-21-24-26(37)22(29(38)42-9-2)17-36(15-18-10-11-20(40-6)14-23(18)41-7)27(24)34-28(25(21)32)35-13-12-19(16-35)33-30(39)43-31(3,4)5/h10-11,14,17,19H,8-9,12-13,15-16H2,1-7H3,(H,33,39)
InChIKeyBYAPZJKKLFBZLW-UHFFFAOYSA-N
XLogP4.44
TPSA121.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.67
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 1-[(2,4-dimethoxyphenyl)methyl]-5-ethyl-6-fluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2,4-dimethoxyphenyl)methyl]-5-ethyl-6-fluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 1-[(2,4-dimethoxyphenyl)methyl]-5-ethyl-6-fluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate (CID 67274857) is ethyl 1-[(2,4-dimethoxyphenyl)methyl]-5-ethyl-6-fluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(2,4-dimethoxyphenyl)methyl]-5-ethyl-6-fluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 1-[(2,4-dimethoxyphenyl)methyl]-5-ethyl-6-fluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1cn(Cc2ccc(OC)cc2OC)c2nc(N3CCC(NC(=O)OC(C)(C)C)C3)c(F)c(CC)c2c1=O.
What is the InChIKey of ethyl 1-[(2,4-dimethoxyphenyl)methyl]-5-ethyl-6-fluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate?
The InChIKey is BYAPZJKKLFBZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN4O7/c1-8-21-24-26(37)22(29(38)42-9-2)17-36(15-18-10-11-20(40-6)14-23(18)41-7)27(24)34-28(25(21)32)35-13-12-19(16-35)33-30(39)43-31(3,4)5/h10-11,14,17,19H,8-9,12-13,15-16H2,1-7H3,(H,33,39).
What are the key properties of ethyl 1-[(2,4-dimethoxyphenyl)methyl]-5-ethyl-6-fluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate?
ethyl 1-[(2,4-dimethoxyphenyl)methyl]-5-ethyl-6-fluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 598.67 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2,4-dimethoxyphenyl)methyl]-5-ethyl-6-fluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 67274857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).