tert-butyl 1-[5-(3-chloro-4-methylphenyl)-2-methoxyphenyl]-2-oxo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 5-[(E)-3-oxobut-1-enyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;1-[5-(3-chloro-4-methylphenyl)-2-methoxyphenyl]-2-oxo-N-pyridazin-3-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfonamide;1-[5-(3-chloro-4-methylphenyl)-2-methoxyphenyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2-one;5-(3-chloro-4-methylphenyl)-2-methylaniline;2-oxo-N-pyridazin-3-yl-1,3-oxazolidine-3-sulfonamide

C111H116Cl4F3N15O20S3 — CID 158388234

About tert-butyl 1-[5-(3-chloro-4-methylphenyl)-2-methoxyphenyl]-2-oxo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 5-[(E)-3-oxobut-1-enyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;1-[5-(3-chloro-4-methylphenyl)-2-methoxyphenyl]-2-oxo-N-pyridazin-3-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfonamide;1-[5-(3-chloro-4-methylphenyl)-2-methoxyphenyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2-one;5-(3-chloro-4-methylphenyl)-2-methylaniline;2-oxo-N-pyridazin-3-yl-1,3-oxazolidine-3-sulfonamide

tert-butyl 1-[5-(3-chloro-4-methylphenyl)-2-methoxyphenyl]-2-oxo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 5-[(E)-3-oxobut-1-enyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;1-[5-(3-chloro-4-methylphenyl)-2-methoxyphenyl]-2-oxo-N-pyridazin-3-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfonamide;1-[5-(3-chloro-4-methylphenyl)-2-methoxyphenyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2-one;5-(3-chloro-4-methylphenyl)-2-methylaniline;2-oxo-N-pyridazin-3-yl-1,3-oxazolidine-3-sulfonamide (PubChem CID 158388234) has the molecular formula C111H116Cl4F3N15O20S3 and a molecular weight of 2275.24 g/mol. Its IUPAC name is tert-butyl 1-[5-(3-chloro-4-methylphenyl)-2-methoxyphenyl]-2-oxo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 5-[(E)-3-oxobut-1-enyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;1-[5-(3-chloro-4-methylphenyl)-2-methoxyphenyl]-2-oxo-N-pyridazin-3-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfonamide;1-[5-(3-chloro-4-methylphenyl)-2-methoxyphenyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2-one;5-(3-chloro-4-methylphenyl)-2-methylaniline;2-oxo-N-pyridazin-3-yl-1,3-oxazolidine-3-sulfonamide.

Molecular Properties

• Compound Name: tert-butyl 1-[5-(3-chloro-4-methylphenyl)-2-methoxyphenyl]-2-oxo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 5-[(E)-3-oxobut-1-enyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;1-[5-(3-chloro-4-methylphenyl)-2-methoxyphenyl]-2-oxo-N-pyridazin-3-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfonamide;1-[5-(3-chloro-4-methylphenyl)-2-methoxyphenyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2-one;5-(3-chloro-4-methylphenyl)-2-methylaniline;2-oxo-N-pyridazin-3-yl-1,3-oxazolidine-3-sulfonamide
• PubChem CID: 158388234
• Molecular Formula: C111H116Cl4F3N15O20S3
• Molecular Weight: 2275.24 g/mol
• Exact Mass: 2271.64
• IUPAC Name: tert-butyl 1-[5-(3-chloro-4-methylphenyl)-2-methoxyphenyl]-2-oxo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 5-[(E)-3-oxobut-1-enyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;1-[5-(3-chloro-4-methylphenyl)-2-methoxyphenyl]-2-oxo-N-pyridazin-3-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfonamide;1-[5-(3-chloro-4-methylphenyl)-2-methoxyphenyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2-one;5-(3-chloro-4-methylphenyl)-2-methylaniline;2-oxo-N-pyridazin-3-yl-1,3-oxazolidine-3-sulfonamide
• SMILES: CC(=O)/C=C/C1=C(OS(=O)(=O)C(F)(F)F)CCN(C(=O)OC(C)(C)C)C1.COc1ccc(-c2ccc(C)c(Cl)c2)cc1-n1c2c(ccc1=O)CN(C(=O)OC(C)(C)C)CC2.COc1ccc(-c2ccc(C)c(Cl)c2)cc1-n1c2c(ccc1=O)CN(S(=O)(=O)Nc1cccnn1)CC2.COc1ccc(-c2ccc(C)c(Cl)c2)cc1-n1c2c(ccc1=O)CNCC2.Cc1ccc(-c2ccc(C)c(Cl)c2)cc1N.O=C1OCCN1S(=O)(=O)Nc1cccnn1
• InChI: InChI=1S/C27H29ClN2O4.C26H24ClN5O4S.C22H21ClN2O2.C15H20F3NO6S.C14H14ClN.C7H8N4O4S/c1-17-6-7-18(14-21(17)28)19-8-10-24(33-5)23(15-19)30-22-12-13-29(26(32)34-27(2,3)4)16-20(22)9-11-25(30)31;1-17-5-6-18(14-21(17)27)19-7-9-24(36-2)23(15-19)32-22-11-13-31(16-20(22)8-10-26(32)33)37(34,35)30-25-4-3-12-28-29-25;1-14-3-4-15(11-18(14)23)16-5-7-21(27-2)20(12-16)25-19-9-10-24-13-17(19)6-8-22(25)26;1-10(20)5-6-11-9-19(13(21)24-14(2,3)4)8-7-12(11)25-26(22,23)15(16,17)18;1-9-3-5-11(7-13(9)15)12-6-4-10(2)14(16)8-12;12-7-11(4-5-15-7)16(13,14)10-6-2-1-3-8-9-6/h6-11,14-15H,12-13,16H2,1-5H3;3-10,12,14-15H,11,13,16H2,1-2H3,(H,29,30);3-8,11-12,24H,9-10,13H2,1-2H3;5-6H,7-9H2,1-4H3;3-8H,16H2,1-2H3;1-3H,4-5H2,(H,9,10)/b;;;6-5+
• InChIKey: GWPVOEHWCWQLFE-XGANMGFESA-N
• XLogP: 20.55
• TPSA: 427.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 20
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2275.24
LogP ≤ 5	20.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[5-(3-chloro-4-methylphenyl)-2-methoxyphenyl]-2-oxo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 5-[(E)-3-oxobut-1-enyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;1-[5-(3-chloro-4-methylphenyl)-2-methoxyphenyl]-2-oxo-N-pyridazin-3-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfonamide;1-[5-(3-chloro-4-methylphenyl)-2-methoxyphenyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2-one;5-(3-chloro-4-methylphenyl)-2-methylaniline;2-oxo-N-pyridazin-3-yl-1,3-oxazolidine-3-sulfonamide?

The IUPAC name of tert-butyl 1-[5-(3-chloro-4-methylphenyl)-2-methoxyphenyl]-2-oxo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 5-[(E)-3-oxobut-1-enyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;1-[5-(3-chloro-4-methylphenyl)-2-methoxyphenyl]-2-oxo-N-pyridazin-3-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfonamide;1-[5-(3-chloro-4-methylphenyl)-2-methoxyphenyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2-one;5-(3-chloro-4-methylphenyl)-2-methylaniline;2-oxo-N-pyridazin-3-yl-1,3-oxazolidine-3-sulfonamide (CID 158388234) is tert-butyl 1-[5-(3-chloro-4-methylphenyl)-2-methoxyphenyl]-2-oxo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 5-[(E)-3-oxobut-1-enyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;1-[5-(3-chloro-4-methylphenyl)-2-methoxyphenyl]-2-oxo-N-pyridazin-3-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfonamide;1-[5-(3-chloro-4-methylphenyl)-2-methoxyphenyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2-one;5-(3-chloro-4-methylphenyl)-2-methylaniline;2-oxo-N-pyridazin-3-yl-1,3-oxazolidine-3-sulfonamide.

What is the SMILES notation for tert-butyl 1-[5-(3-chloro-4-methylphenyl)-2-methoxyphenyl]-2-oxo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 5-[(E)-3-oxobut-1-enyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;1-[5-(3-chloro-4-methylphenyl)-2-methoxyphenyl]-2-oxo-N-pyridazin-3-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfonamide;1-[5-(3-chloro-4-methylphenyl)-2-methoxyphenyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2-one;5-(3-chloro-4-methylphenyl)-2-methylaniline;2-oxo-N-pyridazin-3-yl-1,3-oxazolidine-3-sulfonamide?

The canonical SMILES for tert-butyl 1-[5-(3-chloro-4-methylphenyl)-2-methoxyphenyl]-2-oxo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 5-[(E)-3-oxobut-1-enyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;1-[5-(3-chloro-4-methylphenyl)-2-methoxyphenyl]-2-oxo-N-pyridazin-3-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfonamide;1-[5-(3-chloro-4-methylphenyl)-2-methoxyphenyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2-one;5-(3-chloro-4-methylphenyl)-2-methylaniline;2-oxo-N-pyridazin-3-yl-1,3-oxazolidine-3-sulfonamide is CC(=O)/C=C/C1=C(OS(=O)(=O)C(F)(F)F)CCN(C(=O)OC(C)(C)C)C1.COc1ccc(-c2ccc(C)c(Cl)c2)cc1-n1c2c(ccc1=O)CN(C(=O)OC(C)(C)C)CC2.COc1ccc(-c2ccc(C)c(Cl)c2)cc1-n1c2c(ccc1=O)CN(S(=O)(=O)Nc1cccnn1)CC2.COc1ccc(-c2ccc(C)c(Cl)c2)cc1-n1c2c(ccc1=O)CNCC2.Cc1ccc(-c2ccc(C)c(Cl)c2)cc1N.O=C1OCCN1S(=O)(=O)Nc1cccnn1.

What is the InChIKey of tert-butyl 1-[5-(3-chloro-4-methylphenyl)-2-methoxyphenyl]-2-oxo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 5-[(E)-3-oxobut-1-enyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;1-[5-(3-chloro-4-methylphenyl)-2-methoxyphenyl]-2-oxo-N-pyridazin-3-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfonamide;1-[5-(3-chloro-4-methylphenyl)-2-methoxyphenyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2-one;5-(3-chloro-4-methylphenyl)-2-methylaniline;2-oxo-N-pyridazin-3-yl-1,3-oxazolidine-3-sulfonamide?

The InChIKey is GWPVOEHWCWQLFE-XGANMGFESA-N. The full InChI is InChI=1S/C27H29ClN2O4.C26H24ClN5O4S.C22H21ClN2O2.C15H20F3NO6S.C14H14ClN.C7H8N4O4S/c1-17-6-7-18(14-21(17)28)19-8-10-24(33-5)23(15-19)30-22-12-13-29(26(32)34-27(2,3)4)16-20(22)9-11-25(30)31;1-17-5-6-18(14-21(17)27)19-7-9-24(36-2)23(15-19)32-22-11-13-31(16-20(22)8-10-26(32)33)37(34,35)30-25-4-3-12-28-29-25;1-14-3-4-15(11-18(14)23)16-5-7-21(27-2)20(12-16)25-19-9-10-24-13-17(19)6-8-22(25)26;1-10(20)5-6-11-9-19(13(21)24-14(2,3)4)8-7-12(11)25-26(22,23)15(16,17)18;1-9-3-5-11(7-13(9)15)12-6-4-10(2)14(16)8-12;12-7-11(4-5-15-7)16(13,14)10-6-2-1-3-8-9-6/h6-11,14-15H,12-13,16H2,1-5H3;3-10,12,14-15H,11,13,16H2,1-2H3,(H,29,30);3-8,11-12,24H,9-10,13H2,1-2H3;5-6H,7-9H2,1-4H3;3-8H,16H2,1-2H3;1-3H,4-5H2,(H,9,10)/b;;;6-5+;;.

What are the key properties of tert-butyl 1-[5-(3-chloro-4-methylphenyl)-2-methoxyphenyl]-2-oxo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 5-[(E)-3-oxobut-1-enyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;1-[5-(3-chloro-4-methylphenyl)-2-methoxyphenyl]-2-oxo-N-pyridazin-3-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfonamide;1-[5-(3-chloro-4-methylphenyl)-2-methoxyphenyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2-one;5-(3-chloro-4-methylphenyl)-2-methylaniline;2-oxo-N-pyridazin-3-yl-1,3-oxazolidine-3-sulfonamide?

tert-butyl 1-[5-(3-chloro-4-methylphenyl)-2-methoxyphenyl]-2-oxo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 5-[(E)-3-oxobut-1-enyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;1-[5-(3-chloro-4-methylphenyl)-2-methoxyphenyl]-2-oxo-N-pyridazin-3-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfonamide;1-[5-(3-chloro-4-methylphenyl)-2-methoxyphenyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2-one;5-(3-chloro-4-methylphenyl)-2-methylaniline;2-oxo-N-pyridazin-3-yl-1,3-oxazolidine-3-sulfonamide has a molecular weight of 2275.24 g/mol, XLogP of 20.55, 20 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[5-(3-chloro-4-methylphenyl)-2-methoxyphenyl]-2-oxo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 5-[(E)-3-oxobut-1-enyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;1-[5-(3-chloro-4-methylphenyl)-2-methoxyphenyl]-2-oxo-N-pyridazin-3-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfonamide;1-[5-(3-chloro-4-methylphenyl)-2-methoxyphenyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2-one;5-(3-chloro-4-methylphenyl)-2-methylaniline;2-oxo-N-pyridazin-3-yl-1,3-oxazolidine-3-sulfonamide is sourced from PubChem (CID 158388234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).