6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]-3-oxopropyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid

C56H57N9O7S — CID 170320992

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]-3-oxopropyl]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-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]-3-oxopropyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid (PubChem CID 170320992) has the molecular formula C56H57N9O7S and a molecular weight of 1000.19 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]-3-oxopropyl]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-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]-3-oxopropyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid
• PubChem CID: 170320992
• Molecular Formula: C56H57N9O7S
• Molecular Weight: 1000.19 g/mol
• Exact Mass: 999.41
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]-3-oxopropyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid
• SMILES: Cc1c(OC2CCC(CCC(=O)N3CCN(c4ccc5c(C6CCC(=O)NC6=O)nn(C)c5c4)CC3)CC2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O
• InChI: InChI=1S/C56H57N9O7S/c1-33-38(39-20-22-48(58-52(39)55(70)71)65-26-25-35-7-5-9-40(43(35)32-65)53(68)60-56-57-44-10-3-4-12-47(44)73-56)8-6-11-46(33)72-37-17-13-34(14-18-37)15-24-50(67)64-29-27-63(28-30-64)36-16-19-41-45(31-36)62(2)61-51(41)42-21-23-49(66)59-54(42)69/h3-12,16,19-20,22,31,34,37,42H,13-15,17-18,21,23-30,32H2,1-2H3,(H,70,71)(H,57,60,68)(H,59,66,69)
• InChIKey: LNMYYUBXAWNTMQ-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 192.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1000.19
LogP ≤ 5	8.65
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-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]-3-oxopropyl]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-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]-3-oxopropyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid (CID 170320992) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]-3-oxopropyl]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-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]-3-oxopropyl]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-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]-3-oxopropyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid is Cc1c(OC2CCC(CCC(=O)N3CCN(c4ccc5c(C6CCC(=O)NC6=O)nn(C)c5c4)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-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]-3-oxopropyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid?

The InChIKey is LNMYYUBXAWNTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H57N9O7S/c1-33-38(39-20-22-48(58-52(39)55(70)71)65-26-25-35-7-5-9-40(43(35)32-65)53(68)60-56-57-44-10-3-4-12-47(44)73-56)8-6-11-46(33)72-37-17-13-34(14-18-37)15-24-50(67)64-29-27-63(28-30-64)36-16-19-41-45(31-36)62(2)61-51(41)42-21-23-49(66)59-54(42)69/h3-12,16,19-20,22,31,34,37,42H,13-15,17-18,21,23-30,32H2,1-2H3,(H,70,71)(H,57,60,68)(H,59,66,69).

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]-3-oxopropyl]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-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]-3-oxopropyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid has a molecular weight of 1000.19 g/mol, XLogP of 8.65, 12 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-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]-3-oxopropyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 170320992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).