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

C30H37FN4O7 — CID 67274783

IUPACethyl 1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-5-methyl-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(OC)cc2OC)c2nc(N3CC[C@H](NC(=O)OC(C)(C)C)C3)c(F)c(C)c2c1=O
InChIInChI=1S/C30H37FN4O7/c1-8-41-28(37)21-16-35(14-18-9-10-20(39-6)13-22(18)40-7)26-23(25(21)36)17(2)24(31)27(33-26)34-12-11-19(15-34)32-29(38)42-30(3,4)5/h9-10,13,16,19H,8,11-12,14-15H2,1-7H3,(H,32,38)/t19-/m0/s1
InChIKeyYOEQDTVKVOEXHR-IBGZPJMESA-N
MW584.65 g/mol
LogP4.19
Rot. Bonds8

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

ethyl 1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-5-methyl-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate (PubChem CID 67274783) has the molecular formula C30H37FN4O7 and a molecular weight of 584.65 g/mol. Its IUPAC name is ethyl 1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-5-methyl-7-[(3S)-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]-6-fluoro-5-methyl-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate
PubChem CID67274783
Molecular FormulaC30H37FN4O7
Molecular Weight584.65 g/mol
Exact Mass584.26
IUPAC Nameethyl 1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-5-methyl-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(OC)cc2OC)c2nc(N3CC[C@H](NC(=O)OC(C)(C)C)C3)c(F)c(C)c2c1=O
InChIInChI=1S/C30H37FN4O7/c1-8-41-28(37)21-16-35(14-18-9-10-20(39-6)13-22(18)40-7)26-23(25(21)36)17(2)24(31)27(33-26)34-12-11-19(15-34)32-29(38)42-30(3,4)5/h9-10,13,16,19H,8,11-12,14-15H2,1-7H3,(H,32,38)/t19-/m0/s1
InChIKeyYOEQDTVKVOEXHR-IBGZPJMESA-N
XLogP4.19
TPSA121.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.65
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-5-methyl-7-[(3S)-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]-6-fluoro-5-methyl-7-[(3S)-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]-6-fluoro-5-methyl-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate (CID 67274783) is ethyl 1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-5-methyl-7-[(3S)-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]-6-fluoro-5-methyl-7-[(3S)-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]-6-fluoro-5-methyl-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1cn(Cc2ccc(OC)cc2OC)c2nc(N3CC[C@H](NC(=O)OC(C)(C)C)C3)c(F)c(C)c2c1=O.
What is the InChIKey of ethyl 1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-5-methyl-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate?
The InChIKey is YOEQDTVKVOEXHR-IBGZPJMESA-N. The full InChI is InChI=1S/C30H37FN4O7/c1-8-41-28(37)21-16-35(14-18-9-10-20(39-6)13-22(18)40-7)26-23(25(21)36)17(2)24(31)27(33-26)34-12-11-19(15-34)32-29(38)42-30(3,4)5/h9-10,13,16,19H,8,11-12,14-15H2,1-7H3,(H,32,38)/t19-/m0/s1.
What are the key properties of ethyl 1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-5-methyl-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate?
ethyl 1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-5-methyl-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 584.65 g/mol, XLogP of 4.19, 8 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]-6-fluoro-5-methyl-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 67274783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).