tert-butyl N-[1-[6-carbamoyl-8-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate

C28H34FN5O6 — CID 67274901

IUPACtert-butyl N-[1-[6-carbamoyl-8-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCOc1ccc(Cn2cc(C(N)=O)c(=O)c3cc(F)c(N4CCC(N(C)C(=O)OC(C)(C)C)C4)nc32)c(OC)c1
InChIInChI=1S/C28H34FN5O6/c1-28(2,3)40-27(37)32(4)17-9-10-33(14-17)26-21(29)12-19-23(35)20(24(30)36)15-34(25(19)31-26)13-16-7-8-18(38-5)11-22(16)39-6/h7-8,11-12,15,17H,9-10,13-14H2,1-6H3,(H2,30,36)
InChIKeyCYWHCWUDWNHUHB-UHFFFAOYSA-N
MW555.61 g/mol
LogP3.15
Rot. Bonds7

About tert-butyl N-[1-[6-carbamoyl-8-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate

tert-butyl N-[1-[6-carbamoyl-8-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 67274901) has the molecular formula C28H34FN5O6 and a molecular weight of 555.61 g/mol. Its IUPAC name is tert-butyl N-[1-[6-carbamoyl-8-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-carbamoyl-8-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID67274901
Molecular FormulaC28H34FN5O6
Molecular Weight555.61 g/mol
Exact Mass555.25
IUPAC Nametert-butyl N-[1-[6-carbamoyl-8-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCOc1ccc(Cn2cc(C(N)=O)c(=O)c3cc(F)c(N4CCC(N(C)C(=O)OC(C)(C)C)C4)nc32)c(OC)c1
InChIInChI=1S/C28H34FN5O6/c1-28(2,3)40-27(37)32(4)17-9-10-33(14-17)26-21(29)12-19-23(35)20(24(30)36)15-34(25(19)31-26)13-16-7-8-18(38-5)11-22(16)39-6/h7-8,11-12,15,17H,9-10,13-14H2,1-6H3,(H2,30,36)
InChIKeyCYWHCWUDWNHUHB-UHFFFAOYSA-N
XLogP3.15
TPSA129.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.61
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[1-[6-carbamoyl-8-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-carbamoyl-8-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[6-carbamoyl-8-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate (CID 67274901) is tert-butyl N-[1-[6-carbamoyl-8-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[6-carbamoyl-8-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[6-carbamoyl-8-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate is COc1ccc(Cn2cc(C(N)=O)c(=O)c3cc(F)c(N4CCC(N(C)C(=O)OC(C)(C)C)C4)nc32)c(OC)c1.
What is the InChIKey of tert-butyl N-[1-[6-carbamoyl-8-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is CYWHCWUDWNHUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O6/c1-28(2,3)40-27(37)32(4)17-9-10-33(14-17)26-21(29)12-19-23(35)20(24(30)36)15-34(25(19)31-26)13-16-7-8-18(38-5)11-22(16)39-6/h7-8,11-12,15,17H,9-10,13-14H2,1-6H3,(H2,30,36).
What are the key properties of tert-butyl N-[1-[6-carbamoyl-8-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate?
tert-butyl N-[1-[6-carbamoyl-8-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 555.61 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-carbamoyl-8-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 67274901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).