6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylpyrazolo[3,4-c]pyridin-7-yl]-1,4-azaindiginan-4-yl]-3-methylbutyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid

C57H62InN9O6S — CID 177020817

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylpyrazolo[3,4-c]pyridin-7-yl]-1,4-azaindiginan-4-yl]-3-methylbutyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylpyrazolo[3,4-c]pyridin-7-yl]-1,4-azaindiginan-4-yl]-3-methylbutyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid (PubChem CID 177020817) has the molecular formula C57H62InN9O6S and a molecular weight of 1116.06 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylpyrazolo[3,4-c]pyridin-7-yl]-1,4-azaindiginan-4-yl]-3-methylbutyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylpyrazolo[3,4-c]pyridin-7-yl]-1,4-azaindiginan-4-yl]-3-methylbutyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid
• PubChem CID: 177020817
• Molecular Formula: C57H62InN9O6S
• Molecular Weight: 1116.06 g/mol
• Exact Mass: 1115.36
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylpyrazolo[3,4-c]pyridin-7-yl]-1,4-azaindiginan-4-yl]-3-methylbutyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid
• SMILES: Cc1c(OC2CCC(CCC(C)(C)[In]3CCN(c4nccc5c(C6CCC(=O)NC6=O)nn(C)c45)CC3)CC2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O
• InChI: InChI=1S/C41H43N4O4S.C16H19N5O2.In/c1-25(2)14-15-27-16-18-29(19-17-27)49-35-12-7-9-30(26(35)3)31-20-21-37(43-38(31)40(47)48)45-23-22-28-8-6-10-32(33(28)24-45)39(46)44-41-42-34-11-4-5-13-36(34)50-41;1-4-21(5-2)15-14-10(8-9-17-15)13(19-20(14)3)11-6-7-12(22)18-16(11)23;/h4-13,20-21,27,29H,14-19,22-24H2,1-3H3,(H,47,48)(H,42,44,46);8-9,11H,1-2,4-7H2,3H3,(H,18,22,23)
• InChIKey: HIZQLJNYTMXQEU-UHFFFAOYSA-N
• XLogP: 10.49
• TPSA: 184.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1116.06
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[4-[3-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylpyrazolo[3,4-c]pyridin-7-yl]-1,4-azaindiginan-4-yl]-3-methylbutyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylpyrazolo[3,4-c]pyridin-7-yl]-1,4-azaindiginan-4-yl]-3-methylbutyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid (CID 177020817) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylpyrazolo[3,4-c]pyridin-7-yl]-1,4-azaindiginan-4-yl]-3-methylbutyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylpyrazolo[3,4-c]pyridin-7-yl]-1,4-azaindiginan-4-yl]-3-methylbutyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylpyrazolo[3,4-c]pyridin-7-yl]-1,4-azaindiginan-4-yl]-3-methylbutyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid is Cc1c(OC2CCC(CCC(C)(C)[In]3CCN(c4nccc5c(C6CCC(=O)NC6=O)nn(C)c45)CC3)CC2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O.

What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylpyrazolo[3,4-c]pyridin-7-yl]-1,4-azaindiginan-4-yl]-3-methylbutyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid?

The InChIKey is HIZQLJNYTMXQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43N4O4S.C16H19N5O2.In/c1-25(2)14-15-27-16-18-29(19-17-27)49-35-12-7-9-30(26(35)3)31-20-21-37(43-38(31)40(47)48)45-23-22-28-8-6-10-32(33(28)24-45)39(46)44-41-42-34-11-4-5-13-36(34)50-41;1-4-21(5-2)15-14-10(8-9-17-15)13(19-20(14)3)11-6-7-12(22)18-16(11)23;/h4-13,20-21,27,29H,14-19,22-24H2,1-3H3,(H,47,48)(H,42,44,46);8-9,11H,1-2,4-7H2,3H3,(H,18,22,23);.

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylpyrazolo[3,4-c]pyridin-7-yl]-1,4-azaindiginan-4-yl]-3-methylbutyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid?

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylpyrazolo[3,4-c]pyridin-7-yl]-1,4-azaindiginan-4-yl]-3-methylbutyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid has a molecular weight of 1116.06 g/mol, XLogP of 10.49, 13 rotatable bonds, 3 hydrogen bond donors, and 13 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-[4-[3-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylpyrazolo[3,4-c]pyridin-7-yl]-1,4-azaindiginan-4-yl]-3-methylbutyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 177020817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).