tert-butyl 2-[7-amino-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetate

C22H23ClN4O4 — CID 118135944

IUPACtert-butyl 2-[7-amino-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2ccc(N)nc21
InChIInChI=1S/C22H23ClN4O4/c1-22(2,3)31-18(28)12-27-19-14(6-9-17(24)26-19)10-16(21(27)30)20(29)25-11-13-4-7-15(23)8-5-13/h4-10H,11-12H2,1-3H3,(H2,24,26)(H,25,29)
InChIKeyLLXNOIVECVEAMR-UHFFFAOYSA-N
MW442.90 g/mol
LogP2.90
Rot. Bonds5

About tert-butyl 2-[7-amino-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetate

tert-butyl 2-[7-amino-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetate (PubChem CID 118135944) has the molecular formula C22H23ClN4O4 and a molecular weight of 442.90 g/mol. Its IUPAC name is tert-butyl 2-[7-amino-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[7-amino-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetate
PubChem CID118135944
Molecular FormulaC22H23ClN4O4
Molecular Weight442.90 g/mol
Exact Mass442.14
IUPAC Nametert-butyl 2-[7-amino-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2ccc(N)nc21
InChIInChI=1S/C22H23ClN4O4/c1-22(2,3)31-18(28)12-27-19-14(6-9-17(24)26-19)10-16(21(27)30)20(29)25-11-13-4-7-15(23)8-5-13/h4-10H,11-12H2,1-3H3,(H2,24,26)(H,25,29)
InChIKeyLLXNOIVECVEAMR-UHFFFAOYSA-N
XLogP2.90
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[7-amino-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[7-amino-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetate (CID 118135944) is tert-butyl 2-[7-amino-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[7-amino-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[7-amino-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetate is CC(C)(C)OC(=O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2ccc(N)nc21.
What is the InChIKey of tert-butyl 2-[7-amino-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetate?
The InChIKey is LLXNOIVECVEAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O4/c1-22(2,3)31-18(28)12-27-19-14(6-9-17(24)26-19)10-16(21(27)30)20(29)25-11-13-4-7-15(23)8-5-13/h4-10H,11-12H2,1-3H3,(H2,24,26)(H,25,29).
What are the key properties of tert-butyl 2-[7-amino-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetate?
tert-butyl 2-[7-amino-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetate has a molecular weight of 442.90 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[7-amino-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetate is sourced from PubChem (CID 118135944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).