tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2,7-dioxo-8H-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2,7-dioxo-8H-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-2,7-dioxo-8H-1,8-naphthyridine-3-carboxamide;3-methylazetidine;sulfur dioxide;hydrochloride

C89H91Cl5N14O20S — CID 159499947

About tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2,7-dioxo-8H-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2,7-dioxo-8H-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-2,7-dioxo-8H-1,8-naphthyridine-3-carboxamide;3-methylazetidine;sulfur dioxide;hydrochloride

tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2,7-dioxo-8H-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2,7-dioxo-8H-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-2,7-dioxo-8H-1,8-naphthyridine-3-carboxamide;3-methylazetidine;sulfur dioxide;hydrochloride (PubChem CID 159499947) has the molecular formula C89H91Cl5N14O20S and a molecular weight of 1886.12 g/mol. Its IUPAC name is tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2,7-dioxo-8H-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2,7-dioxo-8H-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-2,7-dioxo-8H-1,8-naphthyridine-3-carboxamide;3-methylazetidine;sulfur dioxide;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2,7-dioxo-8H-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2,7-dioxo-8H-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-2,7-dioxo-8H-1,8-naphthyridine-3-carboxamide;3-methylazetidine;sulfur dioxide;hydrochloride
• PubChem CID: 159499947
• Molecular Formula: C89H91Cl5N14O20S
• Molecular Weight: 1886.12 g/mol
• Exact Mass: 1882.47
• IUPAC Name: tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2,7-dioxo-8H-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2,7-dioxo-8H-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-2,7-dioxo-8H-1,8-naphthyridine-3-carboxamide;3-methylazetidine;sulfur dioxide;hydrochloride
• SMILES: CC(C)(C)OC(=O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2ccc(=O)[nH]c21.CC1CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3ccc(=O)[nH]c32)C1.CC1CNC1.Cc1ccc2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)n(CC(=O)OC(C)(C)C)c2n1.Cl.O=C(O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2ccc(=O)[nH]c21.O=S=O
• InChI: InChI=1S/C23H24ClN3O4.C22H21ClN4O4.C22H22ClN3O5.C18H14ClN3O5.C4H9N.ClH.O2S/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;1-13-10-26(11-13)19(29)12-27-20-15(4-7-18(28)25-20)8-17(22(27)31)21(30)24-9-14-2-5-16(23)6-3-14;1-22(2,3)31-18(28)12-26-19-14(6-9-17(27)25-19)10-16(21(26)30)20(29)24-11-13-4-7-15(23)8-5-13;19-12-4-1-10(2-5-12)8-20-17(26)13-7-11-3-6-14(23)21-16(11)22(18(13)27)9-15(24)25;1-4-2-5-3-4;;1-3-2/h5-11H,12-13H2,1-4H3,(H,25,29);2-8,13H,9-12H2,1H3,(H,24,30)(H,25,28);4-10H,11-12H2,1-3H3,(H,24,29)(H,25,27);1-7H,8-9H2,(H,20,26)(H,21,23)(H,24,25);4-5H,2-3H2,1H3;1H
• InChIKey: MFCREASUIOQHFP-UHFFFAOYSA-N
• XLogP: 9.33
• TPSA: 472.25 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 20
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1886.12
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2,7-dioxo-8H-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2,7-dioxo-8H-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-2,7-dioxo-8H-1,8-naphthyridine-3-carboxamide;3-methylazetidine;sulfur dioxide;hydrochloride?

The IUPAC name of tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2,7-dioxo-8H-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2,7-dioxo-8H-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-2,7-dioxo-8H-1,8-naphthyridine-3-carboxamide;3-methylazetidine;sulfur dioxide;hydrochloride (CID 159499947) is tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2,7-dioxo-8H-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2,7-dioxo-8H-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-2,7-dioxo-8H-1,8-naphthyridine-3-carboxamide;3-methylazetidine;sulfur dioxide;hydrochloride.

What is the SMILES notation for tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2,7-dioxo-8H-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2,7-dioxo-8H-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-2,7-dioxo-8H-1,8-naphthyridine-3-carboxamide;3-methylazetidine;sulfur dioxide;hydrochloride?

The canonical SMILES for tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2,7-dioxo-8H-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2,7-dioxo-8H-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-2,7-dioxo-8H-1,8-naphthyridine-3-carboxamide;3-methylazetidine;sulfur dioxide;hydrochloride is CC(C)(C)OC(=O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2ccc(=O)[nH]c21.CC1CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3ccc(=O)[nH]c32)C1.CC1CNC1.Cc1ccc2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)n(CC(=O)OC(C)(C)C)c2n1.Cl.O=C(O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2ccc(=O)[nH]c21.O=S=O.

What is the InChIKey of tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2,7-dioxo-8H-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2,7-dioxo-8H-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-2,7-dioxo-8H-1,8-naphthyridine-3-carboxamide;3-methylazetidine;sulfur dioxide;hydrochloride?

The InChIKey is MFCREASUIOQHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O4.C22H21ClN4O4.C22H22ClN3O5.C18H14ClN3O5.C4H9N.ClH.O2S/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;1-13-10-26(11-13)19(29)12-27-20-15(4-7-18(28)25-20)8-17(22(27)31)21(30)24-9-14-2-5-16(23)6-3-14;1-22(2,3)31-18(28)12-26-19-14(6-9-17(27)25-19)10-16(21(26)30)20(29)24-11-13-4-7-15(23)8-5-13;19-12-4-1-10(2-5-12)8-20-17(26)13-7-11-3-6-14(23)21-16(11)22(18(13)27)9-15(24)25;1-4-2-5-3-4;;1-3-2/h5-11H,12-13H2,1-4H3,(H,25,29);2-8,13H,9-12H2,1H3,(H,24,30)(H,25,28);4-10H,11-12H2,1-3H3,(H,24,29)(H,25,27);1-7H,8-9H2,(H,20,26)(H,21,23)(H,24,25);4-5H,2-3H2,1H3;1H;.

What are the key properties of tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2,7-dioxo-8H-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2,7-dioxo-8H-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-2,7-dioxo-8H-1,8-naphthyridine-3-carboxamide;3-methylazetidine;sulfur dioxide;hydrochloride?

tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2,7-dioxo-8H-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2,7-dioxo-8H-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-2,7-dioxo-8H-1,8-naphthyridine-3-carboxamide;3-methylazetidine;sulfur dioxide;hydrochloride has a molecular weight of 1886.12 g/mol, XLogP of 9.33, 20 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2,7-dioxo-8H-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2,7-dioxo-8H-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-2,7-dioxo-8H-1,8-naphthyridine-3-carboxamide;3-methylazetidine;sulfur dioxide;hydrochloride is sourced from PubChem (CID 159499947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).