bis(tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetate);2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-7-methyl-2-oxo-1,8-naphthyridine-3-carboxamide;2,2-dimethyl-3-(methylamino)propan-1-ol;tris(sulfur dioxide)

C96H108Cl4N14O23S3 — CID 160763323

About bis(tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetate);2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-7-methyl-2-oxo-1,8-naphthyridine-3-carboxamide;2,2-dimethyl-3-(methylamino)propan-1-ol;tris(sulfur dioxide)

bis(tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetate);2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-7-methyl-2-oxo-1,8-naphthyridine-3-carboxamide;2,2-dimethyl-3-(methylamino)propan-1-ol;tris(sulfur dioxide) (PubChem CID 160763323) has the molecular formula C96H108Cl4N14O23S3 and a molecular weight of 2064.01 g/mol. Its IUPAC name is bis(tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetate);2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-7-methyl-2-oxo-1,8-naphthyridine-3-carboxamide;2,2-dimethyl-3-(methylamino)propan-1-ol;tris(sulfur dioxide).

Molecular Properties

• Compound Name: bis(tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetate);2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-7-methyl-2-oxo-1,8-naphthyridine-3-carboxamide;2,2-dimethyl-3-(methylamino)propan-1-ol;tris(sulfur dioxide)
• PubChem CID: 160763323
• Molecular Formula: C96H108Cl4N14O23S3
• Molecular Weight: 2064.01 g/mol
• Exact Mass: 2060.56
• IUPAC Name: bis(tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetate);2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-7-methyl-2-oxo-1,8-naphthyridine-3-carboxamide;2,2-dimethyl-3-(methylamino)propan-1-ol;tris(sulfur dioxide)
• SMILES: CNCC(C)(C)CO.Cc1ccc2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)n(CC(=O)N(C)CC(C)(C)CO)c2n1.Cc1ccc2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)n(CC(=O)O)c2n1.Cc1ccc2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)n(CC(=O)OC(C)(C)C)c2n1.Cc1ccc2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)n(CC(=O)OC(C)(C)C)c2n1.O=S=O.O=S=O.O=S=O
• InChI: InChI=1S/C25H29ClN4O4.2C23H24ClN3O4.C19H16ClN3O4.C6H15NO.3O2S/c1-16-5-8-18-11-20(23(33)27-12-17-6-9-19(26)10-7-17)24(34)30(22(18)28-16)13-21(32)29(4)14-25(2,3)15-31;2*1-14-5-8-16-11-18(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;1-11-2-5-13-8-15(19(27)23(10-16(24)25)17(13)22-11)18(26)21-9-12-3-6-14(20)7-4-12;1-6(2,5-8)4-7-3;3*1-3-2/h5-11,31H,12-15H2,1-4H3,(H,27,33);2*5-11H,12-13H2,1-4H3,(H,25,29);2-8H,9-10H2,1H3,(H,21,26)(H,24,25);7-8H,4-5H2,1-3H3
• InChIKey: RYIZSBPUAXBRPO-UHFFFAOYSA-N
• XLogP: 10.61
• TPSA: 521.08 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 26
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2064.01
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetate);2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-7-methyl-2-oxo-1,8-naphthyridine-3-carboxamide;2,2-dimethyl-3-(methylamino)propan-1-ol;tris(sulfur dioxide)?

The IUPAC name of bis(tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetate);2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-7-methyl-2-oxo-1,8-naphthyridine-3-carboxamide;2,2-dimethyl-3-(methylamino)propan-1-ol;tris(sulfur dioxide) (CID 160763323) is bis(tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetate);2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-7-methyl-2-oxo-1,8-naphthyridine-3-carboxamide;2,2-dimethyl-3-(methylamino)propan-1-ol;tris(sulfur dioxide).

What is the SMILES notation for bis(tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetate);2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-7-methyl-2-oxo-1,8-naphthyridine-3-carboxamide;2,2-dimethyl-3-(methylamino)propan-1-ol;tris(sulfur dioxide)?

The canonical SMILES for bis(tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetate);2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-7-methyl-2-oxo-1,8-naphthyridine-3-carboxamide;2,2-dimethyl-3-(methylamino)propan-1-ol;tris(sulfur dioxide) is CNCC(C)(C)CO.Cc1ccc2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)n(CC(=O)N(C)CC(C)(C)CO)c2n1.Cc1ccc2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)n(CC(=O)O)c2n1.Cc1ccc2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)n(CC(=O)OC(C)(C)C)c2n1.Cc1ccc2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)n(CC(=O)OC(C)(C)C)c2n1.O=S=O.O=S=O.O=S=O.

What is the InChIKey of bis(tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetate);2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-7-methyl-2-oxo-1,8-naphthyridine-3-carboxamide;2,2-dimethyl-3-(methylamino)propan-1-ol;tris(sulfur dioxide)?

The InChIKey is RYIZSBPUAXBRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O4.2C23H24ClN3O4.C19H16ClN3O4.C6H15NO.3O2S/c1-16-5-8-18-11-20(23(33)27-12-17-6-9-19(26)10-7-17)24(34)30(22(18)28-16)13-21(32)29(4)14-25(2,3)15-31;2*1-14-5-8-16-11-18(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;1-11-2-5-13-8-15(19(27)23(10-16(24)25)17(13)22-11)18(26)21-9-12-3-6-14(20)7-4-12;1-6(2,5-8)4-7-3;3*1-3-2/h5-11,31H,12-15H2,1-4H3,(H,27,33);2*5-11H,12-13H2,1-4H3,(H,25,29);2-8H,9-10H2,1H3,(H,21,26)(H,24,25);7-8H,4-5H2,1-3H3;;;.

What are the key properties of bis(tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetate);2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-7-methyl-2-oxo-1,8-naphthyridine-3-carboxamide;2,2-dimethyl-3-(methylamino)propan-1-ol;tris(sulfur dioxide)?

bis(tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetate);2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-7-methyl-2-oxo-1,8-naphthyridine-3-carboxamide;2,2-dimethyl-3-(methylamino)propan-1-ol;tris(sulfur dioxide) has a molecular weight of 2064.01 g/mol, XLogP of 10.61, 26 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for bis(tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetate);2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-7-methyl-2-oxo-1,8-naphthyridine-3-carboxamide;2,2-dimethyl-3-(methylamino)propan-1-ol;tris(sulfur dioxide) is sourced from PubChem (CID 160763323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).