6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate

C106H102F6N20O14S2 — CID 170320916

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate (PubChem CID 170320916) has the molecular formula C106H102F6N20O14S2 and a molecular weight of 2058.23 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate
• PubChem CID: 170320916
• Molecular Formula: C106H102F6N20O14S2
• Molecular Weight: 2058.23 g/mol
• Exact Mass: 2056.72
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate
• SMILES: Cn1nc(C2CCC(=O)NC2=O)c2ccc(NC(=O)CN3CCN(CCOc4cccc(-c5ccc(N6CCc7cccc(C(=O)Nc8nc9ccccc9s8)c7C6)nc5C(=O)O)c4C(F)(F)F)CC3)cc21.Cn1nc(C2CCC(=O)NC2=O)c2ccc(NC(=O)CN3CCN(CCOc4cccc(-c5ccc(N6CCc7cccc(C(=O)Nc8nc9ccccc9s8)c7C6)nc5C(=O)OC(C)(C)C)c4C(F)(F)F)CC3)cc21
• InChI: InChI=1S/C55H55F3N10O7S.C51H47F3N10O7S/c1-54(2,3)75-52(73)49-35(17-19-44(61-49)68-22-21-32-9-7-11-36(39(32)30-68)50(71)63-53-60-40-12-5-6-14-43(40)76-53)34-10-8-13-42(47(34)55(56,57)58)74-28-27-66-23-25-67(26-24-66)31-46(70)59-33-15-16-37-41(29-33)65(4)64-48(37)38-18-20-45(69)62-51(38)72;1-61-38-26-30(12-13-34(38)45(60-61)35-15-17-42(65)58-48(35)68)55-43(66)28-63-22-20-62(21-23-63)24-25-71-39-10-5-7-31(44(39)51(52,53)54)32-14-16-41(57-46(32)49(69)70)64-19-18-29-6-4-8-33(36(29)27-64)47(67)59-50-56-37-9-2-3-11-40(37)72-50/h5-17,19,29,38H,18,20-28,30-31H2,1-4H3,(H,59,70)(H,60,63,71)(H,62,69,72);2-14,16,26,35H,15,17-25,27-28H2,1H3,(H,55,66)(H,69,70)(H,56,59,67)(H,58,65,68)
• InChIKey: HFLGNTCEICENRU-UHFFFAOYSA-N
• XLogP: 15.12
• TPSA: 397.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 26
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2058.23
LogP ≤ 5	15.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate?

The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate (CID 170320916) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate.

What is the SMILES notation for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate?

The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate is Cn1nc(C2CCC(=O)NC2=O)c2ccc(NC(=O)CN3CCN(CCOc4cccc(-c5ccc(N6CCc7cccc(C(=O)Nc8nc9ccccc9s8)c7C6)nc5C(=O)O)c4C(F)(F)F)CC3)cc21.Cn1nc(C2CCC(=O)NC2=O)c2ccc(NC(=O)CN3CCN(CCOc4cccc(-c5ccc(N6CCc7cccc(C(=O)Nc8nc9ccccc9s8)c7C6)nc5C(=O)OC(C)(C)C)c4C(F)(F)F)CC3)cc21.

What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate?

The InChIKey is HFLGNTCEICENRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H55F3N10O7S.C51H47F3N10O7S/c1-54(2,3)75-52(73)49-35(17-19-44(61-49)68-22-21-32-9-7-11-36(39(32)30-68)50(71)63-53-60-40-12-5-6-14-43(40)76-53)34-10-8-13-42(47(34)55(56,57)58)74-28-27-66-23-25-67(26-24-66)31-46(70)59-33-15-16-37-41(29-33)65(4)64-48(37)38-18-20-45(69)62-51(38)72;1-61-38-26-30(12-13-34(38)45(60-61)35-15-17-42(65)58-48(35)68)55-43(66)28-63-22-20-62(21-23-63)24-25-71-39-10-5-7-31(44(39)51(52,53)54)32-14-16-41(57-46(32)49(69)70)64-19-18-29-6-4-8-33(36(29)27-64)47(67)59-50-56-37-9-2-3-11-40(37)72-50/h5-17,19,29,38H,18,20-28,30-31H2,1-4H3,(H,59,70)(H,60,63,71)(H,62,69,72);2-14,16,26,35H,15,17-25,27-28H2,1H3,(H,55,66)(H,69,70)(H,56,59,67)(H,58,65,68).

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate?

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate has a molecular weight of 2058.23 g/mol, XLogP of 15.12, 26 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 170320916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).