tert-butyl 2-[6-amino-3-[(4-chlorophenyl)methylcarbamoyl]-5-(methylamino)-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-5-(methylamino)-6-nitro-2-oxo-1,8-naphthyridin-1-yl]acetate;2-[8-[(4-chlorophenyl)methylcarbamoyl]-1-methyl-2-(1-methylpyrazol-4-yl)-7-oxoimidazo[4,5-f][1,8]naphthyridin-6-yl]acetic acid;ethyl 2-hydroxy-5-(methylamino)-6-nitro-1,2-dihydro-1,8-naphthyridine-3-carboxylate;5-(methylamino)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-nitro-2-oxo-1,8-naphthyridine-3-carboxylic acid

C98H102Cl3N25O26 — CID 159269474

About tert-butyl 2-[6-amino-3-[(4-chlorophenyl)methylcarbamoyl]-5-(methylamino)-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-5-(methylamino)-6-nitro-2-oxo-1,8-naphthyridin-1-yl]acetate;2-[8-[(4-chlorophenyl)methylcarbamoyl]-1-methyl-2-(1-methylpyrazol-4-yl)-7-oxoimidazo[4,5-f][1,8]naphthyridin-6-yl]acetic acid;ethyl 2-hydroxy-5-(methylamino)-6-nitro-1,2-dihydro-1,8-naphthyridine-3-carboxylate;5-(methylamino)-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-chlorophenyl)methylcarbamoyl]-5-(methylamino)-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-5-(methylamino)-6-nitro-2-oxo-1,8-naphthyridin-1-yl]acetate;2-[8-[(4-chlorophenyl)methylcarbamoyl]-1-methyl-2-(1-methylpyrazol-4-yl)-7-oxoimidazo[4,5-f][1,8]naphthyridin-6-yl]acetic acid;ethyl 2-hydroxy-5-(methylamino)-6-nitro-1,2-dihydro-1,8-naphthyridine-3-carboxylate;5-(methylamino)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-nitro-2-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 159269474) has the molecular formula C98H102Cl3N25O26 and a molecular weight of 2152.40 g/mol. Its IUPAC name is tert-butyl 2-[6-amino-3-[(4-chlorophenyl)methylcarbamoyl]-5-(methylamino)-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-5-(methylamino)-6-nitro-2-oxo-1,8-naphthyridin-1-yl]acetate;2-[8-[(4-chlorophenyl)methylcarbamoyl]-1-methyl-2-(1-methylpyrazol-4-yl)-7-oxoimidazo[4,5-f][1,8]naphthyridin-6-yl]acetic acid;ethyl 2-hydroxy-5-(methylamino)-6-nitro-1,2-dihydro-1,8-naphthyridine-3-carboxylate;5-(methylamino)-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-chlorophenyl)methylcarbamoyl]-5-(methylamino)-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-5-(methylamino)-6-nitro-2-oxo-1,8-naphthyridin-1-yl]acetate;2-[8-[(4-chlorophenyl)methylcarbamoyl]-1-methyl-2-(1-methylpyrazol-4-yl)-7-oxoimidazo[4,5-f][1,8]naphthyridin-6-yl]acetic acid;ethyl 2-hydroxy-5-(methylamino)-6-nitro-1,2-dihydro-1,8-naphthyridine-3-carboxylate;5-(methylamino)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-nitro-2-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 159269474
• Molecular Formula: C98H102Cl3N25O26
• Molecular Weight: 2152.40 g/mol
• Exact Mass: 2149.65
• IUPAC Name: tert-butyl 2-[6-amino-3-[(4-chlorophenyl)methylcarbamoyl]-5-(methylamino)-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-5-(methylamino)-6-nitro-2-oxo-1,8-naphthyridin-1-yl]acetate;2-[8-[(4-chlorophenyl)methylcarbamoyl]-1-methyl-2-(1-methylpyrazol-4-yl)-7-oxoimidazo[4,5-f][1,8]naphthyridin-6-yl]acetic acid;ethyl 2-hydroxy-5-(methylamino)-6-nitro-1,2-dihydro-1,8-naphthyridine-3-carboxylate;5-(methylamino)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-nitro-2-oxo-1,8-naphthyridine-3-carboxylic acid
• SMILES: CCOC(=O)C1=Cc2c(ncc([N+](=O)[O-])c2NC)NC1O.CNc1c(N)cnc2c1cc(C(=O)NCc1ccc(Cl)cc1)c(=O)n2CC(=O)OC(C)(C)C.CNc1c([N+](=O)[O-])cnc2c1cc(C(=O)NCc1ccc(Cl)cc1)c(=O)n2CC(=O)OC(C)(C)C.CNc1c([N+](=O)[O-])cnc2c1cc(C(=O)O)c(=O)n2CC(=O)OC(C)(C)C.Cn1cc(-c2nc3cnc4c(cc(C(=O)NCc5ccc(Cl)cc5)c(=O)n4CC(=O)O)c3n2C)cn1
• InChI: InChI=1S/C24H20ClN7O4.C23H24ClN5O6.C23H26ClN5O4.C16H18N4O7.C12H14N4O5/c1-30-11-14(9-28-30)21-29-18-10-26-22-16(20(18)31(21)2)7-17(24(36)32(22)12-19(33)34)23(35)27-8-13-3-5-15(25)6-4-13;1-23(2,3)35-18(30)12-28-20-15(19(25-4)17(11-26-20)29(33)34)9-16(22(28)32)21(31)27-10-13-5-7-14(24)8-6-13;1-23(2,3)33-18(30)12-29-20-15(19(26-4)17(25)11-27-20)9-16(22(29)32)21(31)28-10-13-5-7-14(24)8-6-13;1-16(2,3)27-11(21)7-19-13-8(5-9(14(19)22)15(23)24)12(17-4)10(6-18-13)20(25)26;1-3-21-12(18)7-4-6-9(13-2)8(16(19)20)5-14-10(6)15-11(7)17/h3-7,9-11H,8,12H2,1-2H3,(H,27,35)(H,33,34);5-9,11H,10,12H2,1-4H3,(H,25,26)(H,27,31);5-9,11H,10,12,25H2,1-4H3,(H,26,27)(H,28,31);5-6H,7H2,1-4H3,(H,17,18)(H,23,24);4-5,11,17H,3H2,1-2H3,(H2,13,14,15)
• InChIKey: KXNDYOBKKBXUBY-UHFFFAOYSA-N
• XLogP: 10.68
• TPSA: 691.01 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 43
• Rotatable Bonds: 28
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2152.40
LogP ≤ 5	10.68
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	43

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-chlorophenyl)methylcarbamoyl]-5-(methylamino)-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-5-(methylamino)-6-nitro-2-oxo-1,8-naphthyridin-1-yl]acetate;2-[8-[(4-chlorophenyl)methylcarbamoyl]-1-methyl-2-(1-methylpyrazol-4-yl)-7-oxoimidazo[4,5-f][1,8]naphthyridin-6-yl]acetic acid;ethyl 2-hydroxy-5-(methylamino)-6-nitro-1,2-dihydro-1,8-naphthyridine-3-carboxylate;5-(methylamino)-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-chlorophenyl)methylcarbamoyl]-5-(methylamino)-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-5-(methylamino)-6-nitro-2-oxo-1,8-naphthyridin-1-yl]acetate;2-[8-[(4-chlorophenyl)methylcarbamoyl]-1-methyl-2-(1-methylpyrazol-4-yl)-7-oxoimidazo[4,5-f][1,8]naphthyridin-6-yl]acetic acid;ethyl 2-hydroxy-5-(methylamino)-6-nitro-1,2-dihydro-1,8-naphthyridine-3-carboxylate;5-(methylamino)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-nitro-2-oxo-1,8-naphthyridine-3-carboxylic acid (CID 159269474) is tert-butyl 2-[6-amino-3-[(4-chlorophenyl)methylcarbamoyl]-5-(methylamino)-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-5-(methylamino)-6-nitro-2-oxo-1,8-naphthyridin-1-yl]acetate;2-[8-[(4-chlorophenyl)methylcarbamoyl]-1-methyl-2-(1-methylpyrazol-4-yl)-7-oxoimidazo[4,5-f][1,8]naphthyridin-6-yl]acetic acid;ethyl 2-hydroxy-5-(methylamino)-6-nitro-1,2-dihydro-1,8-naphthyridine-3-carboxylate;5-(methylamino)-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-chlorophenyl)methylcarbamoyl]-5-(methylamino)-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-5-(methylamino)-6-nitro-2-oxo-1,8-naphthyridin-1-yl]acetate;2-[8-[(4-chlorophenyl)methylcarbamoyl]-1-methyl-2-(1-methylpyrazol-4-yl)-7-oxoimidazo[4,5-f][1,8]naphthyridin-6-yl]acetic acid;ethyl 2-hydroxy-5-(methylamino)-6-nitro-1,2-dihydro-1,8-naphthyridine-3-carboxylate;5-(methylamino)-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-chlorophenyl)methylcarbamoyl]-5-(methylamino)-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-5-(methylamino)-6-nitro-2-oxo-1,8-naphthyridin-1-yl]acetate;2-[8-[(4-chlorophenyl)methylcarbamoyl]-1-methyl-2-(1-methylpyrazol-4-yl)-7-oxoimidazo[4,5-f][1,8]naphthyridin-6-yl]acetic acid;ethyl 2-hydroxy-5-(methylamino)-6-nitro-1,2-dihydro-1,8-naphthyridine-3-carboxylate;5-(methylamino)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-nitro-2-oxo-1,8-naphthyridine-3-carboxylic acid is CCOC(=O)C1=Cc2c(ncc([N+](=O)[O-])c2NC)NC1O.CNc1c(N)cnc2c1cc(C(=O)NCc1ccc(Cl)cc1)c(=O)n2CC(=O)OC(C)(C)C.CNc1c([N+](=O)[O-])cnc2c1cc(C(=O)NCc1ccc(Cl)cc1)c(=O)n2CC(=O)OC(C)(C)C.CNc1c([N+](=O)[O-])cnc2c1cc(C(=O)O)c(=O)n2CC(=O)OC(C)(C)C.Cn1cc(-c2nc3cnc4c(cc(C(=O)NCc5ccc(Cl)cc5)c(=O)n4CC(=O)O)c3n2C)cn1.

What is the InChIKey of tert-butyl 2-[6-amino-3-[(4-chlorophenyl)methylcarbamoyl]-5-(methylamino)-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-5-(methylamino)-6-nitro-2-oxo-1,8-naphthyridin-1-yl]acetate;2-[8-[(4-chlorophenyl)methylcarbamoyl]-1-methyl-2-(1-methylpyrazol-4-yl)-7-oxoimidazo[4,5-f][1,8]naphthyridin-6-yl]acetic acid;ethyl 2-hydroxy-5-(methylamino)-6-nitro-1,2-dihydro-1,8-naphthyridine-3-carboxylate;5-(methylamino)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-nitro-2-oxo-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is KXNDYOBKKBXUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN7O4.C23H24ClN5O6.C23H26ClN5O4.C16H18N4O7.C12H14N4O5/c1-30-11-14(9-28-30)21-29-18-10-26-22-16(20(18)31(21)2)7-17(24(36)32(22)12-19(33)34)23(35)27-8-13-3-5-15(25)6-4-13;1-23(2,3)35-18(30)12-28-20-15(19(25-4)17(11-26-20)29(33)34)9-16(22(28)32)21(31)27-10-13-5-7-14(24)8-6-13;1-23(2,3)33-18(30)12-29-20-15(19(26-4)17(25)11-27-20)9-16(22(29)32)21(31)28-10-13-5-7-14(24)8-6-13;1-16(2,3)27-11(21)7-19-13-8(5-9(14(19)22)15(23)24)12(17-4)10(6-18-13)20(25)26;1-3-21-12(18)7-4-6-9(13-2)8(16(19)20)5-14-10(6)15-11(7)17/h3-7,9-11H,8,12H2,1-2H3,(H,27,35)(H,33,34);5-9,11H,10,12H2,1-4H3,(H,25,26)(H,27,31);5-9,11H,10,12,25H2,1-4H3,(H,26,27)(H,28,31);5-6H,7H2,1-4H3,(H,17,18)(H,23,24);4-5,11,17H,3H2,1-2H3,(H2,13,14,15).

What are the key properties of tert-butyl 2-[6-amino-3-[(4-chlorophenyl)methylcarbamoyl]-5-(methylamino)-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-5-(methylamino)-6-nitro-2-oxo-1,8-naphthyridin-1-yl]acetate;2-[8-[(4-chlorophenyl)methylcarbamoyl]-1-methyl-2-(1-methylpyrazol-4-yl)-7-oxoimidazo[4,5-f][1,8]naphthyridin-6-yl]acetic acid;ethyl 2-hydroxy-5-(methylamino)-6-nitro-1,2-dihydro-1,8-naphthyridine-3-carboxylate;5-(methylamino)-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-chlorophenyl)methylcarbamoyl]-5-(methylamino)-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-5-(methylamino)-6-nitro-2-oxo-1,8-naphthyridin-1-yl]acetate;2-[8-[(4-chlorophenyl)methylcarbamoyl]-1-methyl-2-(1-methylpyrazol-4-yl)-7-oxoimidazo[4,5-f][1,8]naphthyridin-6-yl]acetic acid;ethyl 2-hydroxy-5-(methylamino)-6-nitro-1,2-dihydro-1,8-naphthyridine-3-carboxylate;5-(methylamino)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-nitro-2-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 2152.40 g/mol, XLogP of 10.68, 28 rotatable bonds, 12 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[6-amino-3-[(4-chlorophenyl)methylcarbamoyl]-5-(methylamino)-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-5-(methylamino)-6-nitro-2-oxo-1,8-naphthyridin-1-yl]acetate;2-[8-[(4-chlorophenyl)methylcarbamoyl]-1-methyl-2-(1-methylpyrazol-4-yl)-7-oxoimidazo[4,5-f][1,8]naphthyridin-6-yl]acetic acid;ethyl 2-hydroxy-5-(methylamino)-6-nitro-1,2-dihydro-1,8-naphthyridine-3-carboxylate;5-(methylamino)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-nitro-2-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 159269474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).