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-carboxylic acid

C29H35FN4O7 — CID 67275264

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-5-ethyl-6-fluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCCc1c(F)c(N2CCC(NC(=O)OC(C)(C)C)C2)nc2c1c(=O)c(C(=O)O)cn2Cc1ccc(OC)cc1OC
InChIInChI=1S/C29H35FN4O7/c1-7-19-22-24(35)20(27(36)37)15-34(13-16-8-9-18(39-5)12-21(16)40-6)25(22)32-26(23(19)30)33-11-10-17(14-33)31-28(38)41-29(2,3)4/h8-9,12,15,17H,7,10-11,13-14H2,1-6H3,(H,31,38)(H,36,37)
InChIKeySCPPXTKOWKSDPD-UHFFFAOYSA-N
MW570.62 g/mol
LogP3.97
Rot. Bonds8

About 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-carboxylic acid

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-carboxylic acid (PubChem CID 67275264) has the molecular formula C29H35FN4O7 and a molecular weight of 570.62 g/mol. Its IUPAC name is 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-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-5-ethyl-6-fluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
PubChem CID67275264
Molecular FormulaC29H35FN4O7
Molecular Weight570.62 g/mol
Exact Mass570.25
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-5-ethyl-6-fluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCCc1c(F)c(N2CCC(NC(=O)OC(C)(C)C)C2)nc2c1c(=O)c(C(=O)O)cn2Cc1ccc(OC)cc1OC
InChIInChI=1S/C29H35FN4O7/c1-7-19-22-24(35)20(27(36)37)15-34(13-16-8-9-18(39-5)12-21(16)40-6)25(22)32-26(23(19)30)33-11-10-17(14-33)31-28(38)41-29(2,3)4/h8-9,12,15,17H,7,10-11,13-14H2,1-6H3,(H,31,38)(H,36,37)
InChIKeySCPPXTKOWKSDPD-UHFFFAOYSA-N
XLogP3.97
TPSA132.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.62
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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-carboxylic acid with MolForge

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Related Compounds

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
5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 10623834
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
1-ethyl-6-fluoro-8-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 14773872
tert-butyl N-[(3R)-1-[4-carbamoyl-6-(dimethoxymethyl)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]carbamate
CID 140784296
1-(2,4-difluorophenyl)-7-[3-(1,1-diphosphonoethoxycarbonylamino)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 138699023
tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 53256445
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
tert-butyl N-[(3R)-1-(3-methoxyquinoxalin-2-yl)pyrrolidin-3-yl]carbamate
CID 71648476
tert-butyl N-[1-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-4-yl]carbamate
CID 171491758
16-amino-15-fluoro-14-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxylic acid
CID 11238117

Frequently Asked Questions

What is the IUPAC name of 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-carboxylic acid?
The IUPAC name of 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-carboxylic acid (CID 67275264) is 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-carboxylic acid.
What is the SMILES notation for 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-carboxylic acid?
The canonical SMILES for 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-carboxylic acid is CCc1c(F)c(N2CCC(NC(=O)OC(C)(C)C)C2)nc2c1c(=O)c(C(=O)O)cn2Cc1ccc(OC)cc1OC.
What is the InChIKey of 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-carboxylic acid?
The InChIKey is SCPPXTKOWKSDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4O7/c1-7-19-22-24(35)20(27(36)37)15-34(13-16-8-9-18(39-5)12-21(16)40-6)25(22)32-26(23(19)30)33-11-10-17(14-33)31-28(38)41-29(2,3)4/h8-9,12,15,17H,7,10-11,13-14H2,1-6H3,(H,31,38)(H,36,37).
What are the key properties of 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-carboxylic acid?
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-carboxylic acid has a molecular weight of 570.62 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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-carboxylic acid is sourced from PubChem (CID 67275264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).