tert-butyl 2-[6-amino-3-[(4-cyanophenyl)methylcarbamoyl]-5-(methylamino)-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-cyanophenyl)methylcarbamoyl]-5-(methylamino)-6-nitro-2-oxo-1,8-naphthyridin-1-yl]acetate;2-[8-[(4-cyanophenyl)methylcarbamoyl]-2-ethyl-1-methyl-7-oxoimidazo[4,5-f][1,8]naphthyridin-6-yl]acetic acid;N-[(4-cyanophenyl)methyl]-2-ethyl-6-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-7-oxo-3H-imidazo[4,5-c][1,8]naphthyridine-8-carboxamide;5-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-nitro-2-oxo-1,8-naphthyridine-3-carboxylic acid

C113H111FN28O24 — CID 157303893

About tert-butyl 2-[6-amino-3-[(4-cyanophenyl)methylcarbamoyl]-5-(methylamino)-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-cyanophenyl)methylcarbamoyl]-5-(methylamino)-6-nitro-2-oxo-1,8-naphthyridin-1-yl]acetate;2-[8-[(4-cyanophenyl)methylcarbamoyl]-2-ethyl-1-methyl-7-oxoimidazo[4,5-f][1,8]naphthyridin-6-yl]acetic acid;N-[(4-cyanophenyl)methyl]-2-ethyl-6-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-7-oxo-3H-imidazo[4,5-c][1,8]naphthyridine-8-carboxamide;5-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-nitro-2-oxo-1,8-naphthyridine-3-carboxylic acid

tert-butyl 2-[6-amino-3-[(4-cyanophenyl)methylcarbamoyl]-5-(methylamino)-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-cyanophenyl)methylcarbamoyl]-5-(methylamino)-6-nitro-2-oxo-1,8-naphthyridin-1-yl]acetate;2-[8-[(4-cyanophenyl)methylcarbamoyl]-2-ethyl-1-methyl-7-oxoimidazo[4,5-f][1,8]naphthyridin-6-yl]acetic acid;N-[(4-cyanophenyl)methyl]-2-ethyl-6-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-7-oxo-3H-imidazo[4,5-c][1,8]naphthyridine-8-carboxamide;5-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-nitro-2-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 157303893) has the molecular formula C113H111FN28O24 and a molecular weight of 2264.30 g/mol. Its IUPAC name is tert-butyl 2-[6-amino-3-[(4-cyanophenyl)methylcarbamoyl]-5-(methylamino)-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-cyanophenyl)methylcarbamoyl]-5-(methylamino)-6-nitro-2-oxo-1,8-naphthyridin-1-yl]acetate;2-[8-[(4-cyanophenyl)methylcarbamoyl]-2-ethyl-1-methyl-7-oxoimidazo[4,5-f][1,8]naphthyridin-6-yl]acetic acid;N-[(4-cyanophenyl)methyl]-2-ethyl-6-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-7-oxo-3H-imidazo[4,5-c][1,8]naphthyridine-8-carboxamide;5-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-nitro-2-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl 2-[6-amino-3-[(4-cyanophenyl)methylcarbamoyl]-5-(methylamino)-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-cyanophenyl)methylcarbamoyl]-5-(methylamino)-6-nitro-2-oxo-1,8-naphthyridin-1-yl]acetate;2-[8-[(4-cyanophenyl)methylcarbamoyl]-2-ethyl-1-methyl-7-oxoimidazo[4,5-f][1,8]naphthyridin-6-yl]acetic acid;N-[(4-cyanophenyl)methyl]-2-ethyl-6-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-7-oxo-3H-imidazo[4,5-c][1,8]naphthyridine-8-carboxamide;5-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-nitro-2-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 157303893
• Molecular Formula: C113H111FN28O24
• Molecular Weight: 2264.30 g/mol
• Exact Mass: 2262.83
• IUPAC Name: tert-butyl 2-[6-amino-3-[(4-cyanophenyl)methylcarbamoyl]-5-(methylamino)-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-cyanophenyl)methylcarbamoyl]-5-(methylamino)-6-nitro-2-oxo-1,8-naphthyridin-1-yl]acetate;2-[8-[(4-cyanophenyl)methylcarbamoyl]-2-ethyl-1-methyl-7-oxoimidazo[4,5-f][1,8]naphthyridin-6-yl]acetic acid;N-[(4-cyanophenyl)methyl]-2-ethyl-6-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-7-oxo-3H-imidazo[4,5-c][1,8]naphthyridine-8-carboxamide;5-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-nitro-2-oxo-1,8-naphthyridine-3-carboxylic acid
• SMILES: CCc1nc2c(cnc3c2cc(C(=O)NCc2ccc(C#N)cc2)c(=O)n3CC(=O)N2CC(C)(F)C2)[nH]1.CCc1nc2cnc3c(cc(C(=O)NCc4ccc(C#N)cc4)c(=O)n3CC(=O)O)c2n1C.CNc1c(N)cnc2c1cc(C(=O)NCc1ccc(C#N)cc1)c(=O)n2CC(=O)OC(C)(C)C.CNc1c([N+](=O)[O-])cnc2c1cc(C(=O)NCc1ccc(C#N)cc1)c(=O)n2CC(=O)OC(C)(C)C.Cc1c([N+](=O)[O-])cnc2c1cc(C(=O)O)c(=O)n2CC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H24FN7O3.C24H24N6O6.C24H26N6O4.C23H20N6O4.C16H17N3O7/c1-3-20-31-19-11-29-23-17(22(19)32-20)8-18(24(36)30-10-16-6-4-15(9-28)5-7-16)25(37)34(23)12-21(35)33-13-26(2,27)14-33;1-24(2,3)36-19(31)13-29-21-16(20(26-4)18(12-27-21)30(34)35)9-17(23(29)33)22(32)28-11-15-7-5-14(10-25)6-8-15;1-24(2,3)34-19(31)13-30-21-16(20(27-4)18(26)12-28-21)9-17(23(30)33)22(32)29-11-15-7-5-14(10-25)6-8-15;1-3-18-27-17-11-25-21-15(20(17)28(18)2)8-16(23(33)29(21)12-19(30)31)22(32)26-10-14-6-4-13(9-24)5-7-14;1-8-9-5-10(15(22)23)14(21)18(7-12(20)26-16(2,3)4)13(9)17-6-11(8)19(24)25/h4-8,11H,3,10,12-14H2,1-2H3,(H,30,36)(H,31,32);5-9,12H,11,13H2,1-4H3,(H,26,27)(H,28,32);5-9,12H,11,13,26H2,1-4H3,(H,27,28)(H,29,32);4-8,11H,3,10,12H2,1-2H3,(H,26,32)(H,30,31);5-6H,7H2,1-4H3,(H,22,23)
• InChIKey: BCFJVBOSRRMSDQ-UHFFFAOYSA-N
• XLogP: 10.25
• TPSA: 742.68 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 42
• Rotatable Bonds: 29
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2264.30
LogP ≤ 5	10.25
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-amino-3-[(4-cyanophenyl)methylcarbamoyl]-5-(methylamino)-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-cyanophenyl)methylcarbamoyl]-5-(methylamino)-6-nitro-2-oxo-1,8-naphthyridin-1-yl]acetate;2-[8-[(4-cyanophenyl)methylcarbamoyl]-2-ethyl-1-methyl-7-oxoimidazo[4,5-f][1,8]naphthyridin-6-yl]acetic acid;N-[(4-cyanophenyl)methyl]-2-ethyl-6-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-7-oxo-3H-imidazo[4,5-c][1,8]naphthyridine-8-carboxamide;5-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-nitro-2-oxo-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of tert-butyl 2-[6-amino-3-[(4-cyanophenyl)methylcarbamoyl]-5-(methylamino)-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-cyanophenyl)methylcarbamoyl]-5-(methylamino)-6-nitro-2-oxo-1,8-naphthyridin-1-yl]acetate;2-[8-[(4-cyanophenyl)methylcarbamoyl]-2-ethyl-1-methyl-7-oxoimidazo[4,5-f][1,8]naphthyridin-6-yl]acetic acid;N-[(4-cyanophenyl)methyl]-2-ethyl-6-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-7-oxo-3H-imidazo[4,5-c][1,8]naphthyridine-8-carboxamide;5-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-nitro-2-oxo-1,8-naphthyridine-3-carboxylic acid (CID 157303893) is tert-butyl 2-[6-amino-3-[(4-cyanophenyl)methylcarbamoyl]-5-(methylamino)-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-cyanophenyl)methylcarbamoyl]-5-(methylamino)-6-nitro-2-oxo-1,8-naphthyridin-1-yl]acetate;2-[8-[(4-cyanophenyl)methylcarbamoyl]-2-ethyl-1-methyl-7-oxoimidazo[4,5-f][1,8]naphthyridin-6-yl]acetic acid;N-[(4-cyanophenyl)methyl]-2-ethyl-6-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-7-oxo-3H-imidazo[4,5-c][1,8]naphthyridine-8-carboxamide;5-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-nitro-2-oxo-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for tert-butyl 2-[6-amino-3-[(4-cyanophenyl)methylcarbamoyl]-5-(methylamino)-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-cyanophenyl)methylcarbamoyl]-5-(methylamino)-6-nitro-2-oxo-1,8-naphthyridin-1-yl]acetate;2-[8-[(4-cyanophenyl)methylcarbamoyl]-2-ethyl-1-methyl-7-oxoimidazo[4,5-f][1,8]naphthyridin-6-yl]acetic acid;N-[(4-cyanophenyl)methyl]-2-ethyl-6-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-7-oxo-3H-imidazo[4,5-c][1,8]naphthyridine-8-carboxamide;5-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-nitro-2-oxo-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for tert-butyl 2-[6-amino-3-[(4-cyanophenyl)methylcarbamoyl]-5-(methylamino)-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-cyanophenyl)methylcarbamoyl]-5-(methylamino)-6-nitro-2-oxo-1,8-naphthyridin-1-yl]acetate;2-[8-[(4-cyanophenyl)methylcarbamoyl]-2-ethyl-1-methyl-7-oxoimidazo[4,5-f][1,8]naphthyridin-6-yl]acetic acid;N-[(4-cyanophenyl)methyl]-2-ethyl-6-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-7-oxo-3H-imidazo[4,5-c][1,8]naphthyridine-8-carboxamide;5-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-nitro-2-oxo-1,8-naphthyridine-3-carboxylic acid is CCc1nc2c(cnc3c2cc(C(=O)NCc2ccc(C#N)cc2)c(=O)n3CC(=O)N2CC(C)(F)C2)[nH]1.CCc1nc2cnc3c(cc(C(=O)NCc4ccc(C#N)cc4)c(=O)n3CC(=O)O)c2n1C.CNc1c(N)cnc2c1cc(C(=O)NCc1ccc(C#N)cc1)c(=O)n2CC(=O)OC(C)(C)C.CNc1c([N+](=O)[O-])cnc2c1cc(C(=O)NCc1ccc(C#N)cc1)c(=O)n2CC(=O)OC(C)(C)C.Cc1c([N+](=O)[O-])cnc2c1cc(C(=O)O)c(=O)n2CC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[6-amino-3-[(4-cyanophenyl)methylcarbamoyl]-5-(methylamino)-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-cyanophenyl)methylcarbamoyl]-5-(methylamino)-6-nitro-2-oxo-1,8-naphthyridin-1-yl]acetate;2-[8-[(4-cyanophenyl)methylcarbamoyl]-2-ethyl-1-methyl-7-oxoimidazo[4,5-f][1,8]naphthyridin-6-yl]acetic acid;N-[(4-cyanophenyl)methyl]-2-ethyl-6-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-7-oxo-3H-imidazo[4,5-c][1,8]naphthyridine-8-carboxamide;5-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-nitro-2-oxo-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is BCFJVBOSRRMSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN7O3.C24H24N6O6.C24H26N6O4.C23H20N6O4.C16H17N3O7/c1-3-20-31-19-11-29-23-17(22(19)32-20)8-18(24(36)30-10-16-6-4-15(9-28)5-7-16)25(37)34(23)12-21(35)33-13-26(2,27)14-33;1-24(2,3)36-19(31)13-29-21-16(20(26-4)18(12-27-21)30(34)35)9-17(23(29)33)22(32)28-11-15-7-5-14(10-25)6-8-15;1-24(2,3)34-19(31)13-30-21-16(20(27-4)18(26)12-28-21)9-17(23(30)33)22(32)29-11-15-7-5-14(10-25)6-8-15;1-3-18-27-17-11-25-21-15(20(17)28(18)2)8-16(23(33)29(21)12-19(30)31)22(32)26-10-14-6-4-13(9-24)5-7-14;1-8-9-5-10(15(22)23)14(21)18(7-12(20)26-16(2,3)4)13(9)17-6-11(8)19(24)25/h4-8,11H,3,10,12-14H2,1-2H3,(H,30,36)(H,31,32);5-9,12H,11,13H2,1-4H3,(H,26,27)(H,28,32);5-9,12H,11,13,26H2,1-4H3,(H,27,28)(H,29,32);4-8,11H,3,10,12H2,1-2H3,(H,26,32)(H,30,31);5-6H,7H2,1-4H3,(H,22,23).

What are the key properties of tert-butyl 2-[6-amino-3-[(4-cyanophenyl)methylcarbamoyl]-5-(methylamino)-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-cyanophenyl)methylcarbamoyl]-5-(methylamino)-6-nitro-2-oxo-1,8-naphthyridin-1-yl]acetate;2-[8-[(4-cyanophenyl)methylcarbamoyl]-2-ethyl-1-methyl-7-oxoimidazo[4,5-f][1,8]naphthyridin-6-yl]acetic acid;N-[(4-cyanophenyl)methyl]-2-ethyl-6-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-7-oxo-3H-imidazo[4,5-c][1,8]naphthyridine-8-carboxamide;5-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-nitro-2-oxo-1,8-naphthyridine-3-carboxylic acid?

tert-butyl 2-[6-amino-3-[(4-cyanophenyl)methylcarbamoyl]-5-(methylamino)-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-cyanophenyl)methylcarbamoyl]-5-(methylamino)-6-nitro-2-oxo-1,8-naphthyridin-1-yl]acetate;2-[8-[(4-cyanophenyl)methylcarbamoyl]-2-ethyl-1-methyl-7-oxoimidazo[4,5-f][1,8]naphthyridin-6-yl]acetic acid;N-[(4-cyanophenyl)methyl]-2-ethyl-6-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-7-oxo-3H-imidazo[4,5-c][1,8]naphthyridine-8-carboxamide;5-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-nitro-2-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 2264.30 g/mol, XLogP of 10.25, 29 rotatable bonds, 10 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[6-amino-3-[(4-cyanophenyl)methylcarbamoyl]-5-(methylamino)-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-cyanophenyl)methylcarbamoyl]-5-(methylamino)-6-nitro-2-oxo-1,8-naphthyridin-1-yl]acetate;2-[8-[(4-cyanophenyl)methylcarbamoyl]-2-ethyl-1-methyl-7-oxoimidazo[4,5-f][1,8]naphthyridin-6-yl]acetic acid;N-[(4-cyanophenyl)methyl]-2-ethyl-6-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-7-oxo-3H-imidazo[4,5-c][1,8]naphthyridine-8-carboxamide;5-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-nitro-2-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 157303893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).