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

C58H64N10O5S — CID 177020659

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[[4-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]butyl]cyclohexyl]-methylamino]-2-methylphenyl]pyridine-2-carboxylic acid (PubChem CID 177020659) has the molecular formula C58H64N10O5S and a molecular weight of 1013.28 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[[4-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]butyl]cyclohexyl]-methylamino]-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-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]butyl]cyclohexyl]-methylamino]-2-methylphenyl]pyridine-2-carboxylic acid
• PubChem CID: 177020659
• Molecular Formula: C58H64N10O5S
• Molecular Weight: 1013.28 g/mol
• Exact Mass: 1012.48
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[[4-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]butyl]cyclohexyl]-methylamino]-2-methylphenyl]pyridine-2-carboxylic acid
• SMILES: Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cccc1N(C)C1CCC(CCCCN2CCN(c3ccc4c(C5CCC(=O)NC5=O)nn(C)c4c3)CC2)CC1
• InChI: InChI=1S/C58H64N10O5S/c1-36-41(42-23-25-51(60-54(42)57(72)73)68-29-27-38-11-8-13-43(46(38)35-68)55(70)62-58-59-47-14-4-5-16-50(47)74-58)12-9-15-48(36)64(2)39-19-17-37(18-20-39)10-6-7-28-66-30-32-67(33-31-66)40-21-22-44-49(34-40)65(3)63-53(44)45-24-26-52(69)61-56(45)71/h4-5,8-9,11-16,21-23,25,34,37,39,45H,6-7,10,17-20,24,26-33,35H2,1-3H3,(H,72,73)(H,59,62,70)(H,61,69,71)
• InChIKey: UJTLOIRSDKENHM-UHFFFAOYSA-N
• XLogP: 9.57
• TPSA: 169.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.28
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]butyl]cyclohexyl]-methylamino]-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-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]butyl]cyclohexyl]-methylamino]-2-methylphenyl]pyridine-2-carboxylic acid (CID 177020659) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[[4-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]butyl]cyclohexyl]-methylamino]-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-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]butyl]cyclohexyl]-methylamino]-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-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]butyl]cyclohexyl]-methylamino]-2-methylphenyl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cccc1N(C)C1CCC(CCCCN2CCN(c3ccc4c(C5CCC(=O)NC5=O)nn(C)c4c3)CC2)CC1.

What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[[4-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]butyl]cyclohexyl]-methylamino]-2-methylphenyl]pyridine-2-carboxylic acid?

The InChIKey is UJTLOIRSDKENHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H64N10O5S/c1-36-41(42-23-25-51(60-54(42)57(72)73)68-29-27-38-11-8-13-43(46(38)35-68)55(70)62-58-59-47-14-4-5-16-50(47)74-58)12-9-15-48(36)64(2)39-19-17-37(18-20-39)10-6-7-28-66-30-32-67(33-31-66)40-21-22-44-49(34-40)65(3)63-53(44)45-24-26-52(69)61-56(45)71/h4-5,8-9,11-16,21-23,25,34,37,39,45H,6-7,10,17-20,24,26-33,35H2,1-3H3,(H,72,73)(H,59,62,70)(H,61,69,71).

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[[4-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]butyl]cyclohexyl]-methylamino]-2-methylphenyl]pyridine-2-carboxylic acid?

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[[4-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]butyl]cyclohexyl]-methylamino]-2-methylphenyl]pyridine-2-carboxylic acid has a molecular weight of 1013.28 g/mol, XLogP of 9.57, 14 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-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]butyl]cyclohexyl]-methylamino]-2-methylphenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 177020659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).