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

C101H108Cl4N26O19S — CID 160555020

IUPACtert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-7-(1,2,4-triazol-1-yl)-1,8-naphthyridin-1-yl]acetate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-7-(1,2,4-triazol-1-yl)-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-2-oxo-7-(1,2,4-triazol-1-yl)-1,8-naphthyridine-3-carboxamide;2,2-dimethyl-3-(methylamino)propan-1-ol;sulfur dioxide;1H-1,2,4-triazole
SMILESCC(C)(C)OC(=O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2ccc(-n3cncn3)nc21.CN(CC(C)(C)CO)C(=O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2ccc(-n3cncn3)nc21.CNCC(C)(C)CO.Cc1ccc2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)n(CC(=O)OC(C)(C)C)c2n1.O=C(O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2ccc(-n3cncn3)nc21.O=S=O.c1nc[nH]n1
InChIInChI=1S/C26H28ClN7O4.C24H23ClN6O4.C23H24ClN3O4.C20H15ClN6O4.C6H15NO.C2H3N3.O2S/c1-26(2,14-35)13-32(3)22(36)12-33-23-18(6-9-21(31-23)34-16-28-15-30-34)10-20(25(33)38)24(37)29-11-17-4-7-19(27)8-5-17;1-24(2,3)35-20(32)12-30-21-16(6-9-19(29-21)31-14-26-13-28-31)10-18(23(30)34)22(33)27-11-15-4-7-17(25)8-5-15;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;21-14-4-1-12(2-5-14)8-23-19(30)15-7-13-3-6-16(27-11-22-10-24-27)25-18(13)26(20(15)31)9-17(28)29;1-6(2,5-8)4-7-3;1-3-2-5-4-1;1-3-2/h4-10,15-16,35H,11-14H2,1-3H3,(H,29,37);4-10,13-14H,11-12H2,1-3H3,(H,27,33);5-11H,12-13H2,1-4H3,(H,25,29);1-7,10-11H,8-9H2,(H,23,30)(H,28,29);7-8H,4-5H2,1-3H3;1-2H,(H,3,4,5);
InChIKeyQYOJPULDALJHOB-UHFFFAOYSA-N
MW2164.02 g/mol
LogP9.57
Rot. Bonds29

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

tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-7-(1,2,4-triazol-1-yl)-1,8-naphthyridin-1-yl]acetate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-7-(1,2,4-triazol-1-yl)-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-2-oxo-7-(1,2,4-triazol-1-yl)-1,8-naphthyridine-3-carboxamide;2,2-dimethyl-3-(methylamino)propan-1-ol;sulfur dioxide;1H-1,2,4-triazole (PubChem CID 160555020) has the molecular formula C101H108Cl4N26O19S and a molecular weight of 2164.02 g/mol. Its IUPAC name is tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-7-(1,2,4-triazol-1-yl)-1,8-naphthyridin-1-yl]acetate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-7-(1,2,4-triazol-1-yl)-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-2-oxo-7-(1,2,4-triazol-1-yl)-1,8-naphthyridine-3-carboxamide;2,2-dimethyl-3-(methylamino)propan-1-ol;sulfur dioxide;1H-1,2,4-triazole.

Molecular Properties

Compound Nametert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-7-(1,2,4-triazol-1-yl)-1,8-naphthyridin-1-yl]acetate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-7-(1,2,4-triazol-1-yl)-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-2-oxo-7-(1,2,4-triazol-1-yl)-1,8-naphthyridine-3-carboxamide;2,2-dimethyl-3-(methylamino)propan-1-ol;sulfur dioxide;1H-1,2,4-triazole
PubChem CID160555020
Molecular FormulaC101H108Cl4N26O19S
Molecular Weight2164.02 g/mol
Exact Mass2160.68
IUPAC Nametert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-7-(1,2,4-triazol-1-yl)-1,8-naphthyridin-1-yl]acetate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-7-(1,2,4-triazol-1-yl)-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-2-oxo-7-(1,2,4-triazol-1-yl)-1,8-naphthyridine-3-carboxamide;2,2-dimethyl-3-(methylamino)propan-1-ol;sulfur dioxide;1H-1,2,4-triazole
SMILESCC(C)(C)OC(=O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2ccc(-n3cncn3)nc21.CN(CC(C)(C)CO)C(=O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2ccc(-n3cncn3)nc21.CNCC(C)(C)CO.Cc1ccc2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)n(CC(=O)OC(C)(C)C)c2n1.O=C(O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2ccc(-n3cncn3)nc21.O=S=O.c1nc[nH]n1
InChIInChI=1S/C26H28ClN7O4.C24H23ClN6O4.C23H24ClN3O4.C20H15ClN6O4.C6H15NO.C2H3N3.O2S/c1-26(2,14-35)13-32(3)22(36)12-33-23-18(6-9-21(31-23)34-16-28-15-30-34)10-20(25(33)38)24(37)29-11-17-4-7-19(27)8-5-17;1-24(2,3)35-20(32)12-30-21-16(6-9-19(29-21)31-14-26-13-28-31)10-18(23(30)34)22(33)27-11-15-4-7-17(25)8-5-15;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;21-14-4-1-12(2-5-14)8-23-19(30)15-7-13-3-6-16(27-11-22-10-24-27)25-18(13)26(20(15)31)9-17(28)29;1-6(2,5-8)4-7-3;1-3-2-5-4-1;1-3-2/h4-10,15-16,35H,11-14H2,1-3H3,(H,29,37);4-10,13-14H,11-12H2,1-3H3,(H,27,33);5-11H,12-13H2,1-4H3,(H,25,29);1-7,10-11H,8-9H2,(H,23,30)(H,28,29);7-8H,4-5H2,1-3H3;1-2H,(H,3,4,5);
InChIKeyQYOJPULDALJHOB-UHFFFAOYSA-N
XLogP9.57
TPSA586.50 Ų
H-Bond Donors9
H-Bond Acceptors38
Rotatable Bonds29
Heavy Atoms151
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002164.02
LogP ≤ 59.57
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1038

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

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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;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-7-(1,2,4-triazol-1-yl)-1,8-naphthyridin-1-yl]acetate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-7-(1,2,4-triazol-1-yl)-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-2-oxo-7-(1,2,4-triazol-1-yl)-1,8-naphthyridine-3-carboxamide;2,2-dimethyl-3-(methylamino)propan-1-ol;sulfur dioxide;1H-1,2,4-triazole?
The IUPAC name 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]-2-oxo-7-(1,2,4-triazol-1-yl)-1,8-naphthyridin-1-yl]acetate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-7-(1,2,4-triazol-1-yl)-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-2-oxo-7-(1,2,4-triazol-1-yl)-1,8-naphthyridine-3-carboxamide;2,2-dimethyl-3-(methylamino)propan-1-ol;sulfur dioxide;1H-1,2,4-triazole (CID 160555020) is tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-7-(1,2,4-triazol-1-yl)-1,8-naphthyridin-1-yl]acetate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-7-(1,2,4-triazol-1-yl)-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-2-oxo-7-(1,2,4-triazol-1-yl)-1,8-naphthyridine-3-carboxamide;2,2-dimethyl-3-(methylamino)propan-1-ol;sulfur dioxide;1H-1,2,4-triazole.
What is the SMILES notation for tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-7-(1,2,4-triazol-1-yl)-1,8-naphthyridin-1-yl]acetate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-7-(1,2,4-triazol-1-yl)-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-2-oxo-7-(1,2,4-triazol-1-yl)-1,8-naphthyridine-3-carboxamide;2,2-dimethyl-3-(methylamino)propan-1-ol;sulfur dioxide;1H-1,2,4-triazole?
The canonical SMILES for tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-7-(1,2,4-triazol-1-yl)-1,8-naphthyridin-1-yl]acetate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-7-(1,2,4-triazol-1-yl)-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-2-oxo-7-(1,2,4-triazol-1-yl)-1,8-naphthyridine-3-carboxamide;2,2-dimethyl-3-(methylamino)propan-1-ol;sulfur dioxide;1H-1,2,4-triazole is CC(C)(C)OC(=O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2ccc(-n3cncn3)nc21.CN(CC(C)(C)CO)C(=O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2ccc(-n3cncn3)nc21.CNCC(C)(C)CO.Cc1ccc2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)n(CC(=O)OC(C)(C)C)c2n1.O=C(O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2ccc(-n3cncn3)nc21.O=S=O.c1nc[nH]n1.
What is the InChIKey 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]-2-oxo-7-(1,2,4-triazol-1-yl)-1,8-naphthyridin-1-yl]acetate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-7-(1,2,4-triazol-1-yl)-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-2-oxo-7-(1,2,4-triazol-1-yl)-1,8-naphthyridine-3-carboxamide;2,2-dimethyl-3-(methylamino)propan-1-ol;sulfur dioxide;1H-1,2,4-triazole?
The InChIKey is QYOJPULDALJHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN7O4.C24H23ClN6O4.C23H24ClN3O4.C20H15ClN6O4.C6H15NO.C2H3N3.O2S/c1-26(2,14-35)13-32(3)22(36)12-33-23-18(6-9-21(31-23)34-16-28-15-30-34)10-20(25(33)38)24(37)29-11-17-4-7-19(27)8-5-17;1-24(2,3)35-20(32)12-30-21-16(6-9-19(29-21)31-14-26-13-28-31)10-18(23(30)34)22(33)27-11-15-4-7-17(25)8-5-15;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;21-14-4-1-12(2-5-14)8-23-19(30)15-7-13-3-6-16(27-11-22-10-24-27)25-18(13)26(20(15)31)9-17(28)29;1-6(2,5-8)4-7-3;1-3-2-5-4-1;1-3-2/h4-10,15-16,35H,11-14H2,1-3H3,(H,29,37);4-10,13-14H,11-12H2,1-3H3,(H,27,33);5-11H,12-13H2,1-4H3,(H,25,29);1-7,10-11H,8-9H2,(H,23,30)(H,28,29);7-8H,4-5H2,1-3H3;1-2H,(H,3,4,5);.
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]-2-oxo-7-(1,2,4-triazol-1-yl)-1,8-naphthyridin-1-yl]acetate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-7-(1,2,4-triazol-1-yl)-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-2-oxo-7-(1,2,4-triazol-1-yl)-1,8-naphthyridine-3-carboxamide;2,2-dimethyl-3-(methylamino)propan-1-ol;sulfur dioxide;1H-1,2,4-triazole?
tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-7-(1,2,4-triazol-1-yl)-1,8-naphthyridin-1-yl]acetate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-7-(1,2,4-triazol-1-yl)-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-2-oxo-7-(1,2,4-triazol-1-yl)-1,8-naphthyridine-3-carboxamide;2,2-dimethyl-3-(methylamino)propan-1-ol;sulfur dioxide;1H-1,2,4-triazole has a molecular weight of 2164.02 g/mol, XLogP of 9.57, 29 rotatable bonds, 9 hydrogen bond donors, and 38 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;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-7-(1,2,4-triazol-1-yl)-1,8-naphthyridin-1-yl]acetate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-7-(1,2,4-triazol-1-yl)-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-2-oxo-7-(1,2,4-triazol-1-yl)-1,8-naphthyridine-3-carboxamide;2,2-dimethyl-3-(methylamino)propan-1-ol;sulfur dioxide;1H-1,2,4-triazole is sourced from PubChem (CID 160555020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).