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

C23H24ClN3O4 — CID 118135931

IUPACtert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetate
SMILESCc1ccc2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)n(CC(=O)OC(C)(C)C)c2n1
InChIInChI=1S/C23H24ClN3O4/c1-14-5-8-16-11-18(21(29)25-12-15-6-9-17(24)10-7-15)22(30)27(20(16)26-14)13-19(28)31-23(2,3)4/h5-11H,12-13H2,1-4H3,(H,25,29)
InChIKeyHTRRRRZSVPYBAW-UHFFFAOYSA-N
MW441.92 g/mol
LogP3.63
Rot. Bonds5

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

tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetate (PubChem CID 118135931) has the molecular formula C23H24ClN3O4 and a molecular weight of 441.92 g/mol. Its IUPAC name is tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetate
PubChem CID118135931
Molecular FormulaC23H24ClN3O4
Molecular Weight441.92 g/mol
Exact Mass441.15
IUPAC Nametert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetate
SMILESCc1ccc2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)n(CC(=O)OC(C)(C)C)c2n1
InChIInChI=1S/C23H24ClN3O4/c1-14-5-8-16-11-18(21(29)25-12-15-6-9-17(24)10-7-15)22(30)27(20(16)26-14)13-19(28)31-23(2,3)4/h5-11H,12-13H2,1-4H3,(H,25,29)
InChIKeyHTRRRRZSVPYBAW-UHFFFAOYSA-N
XLogP3.63
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetate (CID 118135931) is tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetate is Cc1ccc2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)n(CC(=O)OC(C)(C)C)c2n1.
What is the InChIKey of tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetate?
The InChIKey is HTRRRRZSVPYBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O4/c1-14-5-8-16-11-18(21(29)25-12-15-6-9-17(24)10-7-15)22(30)27(20(16)26-14)13-19(28)31-23(2,3)4/h5-11H,12-13H2,1-4H3,(H,25,29).
What are the key properties of tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetate?
tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetate has a molecular weight of 441.92 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetate is sourced from PubChem (CID 118135931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).