6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[1-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperidin-4-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylic acid

C58H63N9O6S — CID 170321254

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[1-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperidin-4-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[1-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperidin-4-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylic acid (PubChem CID 170321254) has the molecular formula C58H63N9O6S and a molecular weight of 1014.27 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[1-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperidin-4-yl]butoxy]-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-[1-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperidin-4-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylic acid
• PubChem CID: 170321254
• Molecular Formula: C58H63N9O6S
• Molecular Weight: 1014.27 g/mol
• Exact Mass: 1013.46
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[1-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperidin-4-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylic acid
• SMILES: Cc1c(OCCCCC2CCN(CC3CCN(c4cccc5c(C6CCC(=O)NC6=O)nn(C)c45)CC3)CC2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O
• InChI: InChI=1S/C58H63N9O6S/c1-36-40(41-19-21-50(60-53(41)57(71)72)67-32-27-39-11-7-13-42(45(39)35-67)55(69)62-58-59-46-15-3-4-18-49(46)74-58)12-9-17-48(36)73-33-6-5-10-37-23-28-65(29-24-37)34-38-25-30-66(31-26-38)47-16-8-14-43-52(63-64(2)54(43)47)44-20-22-51(68)61-56(44)70/h3-4,7-9,11-19,21,37-38,44H,5-6,10,20,22-35H2,1-2H3,(H,71,72)(H,59,62,69)(H,61,68,70)
• InChIKey: NSFQGNQVMSCZPD-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 175.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.27
LogP ≤ 5	9.76
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-[1-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperidin-4-yl]butoxy]-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-[1-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperidin-4-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylic acid (CID 170321254) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[1-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperidin-4-yl]butoxy]-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-[1-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperidin-4-yl]butoxy]-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-[1-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperidin-4-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylic acid is Cc1c(OCCCCC2CCN(CC3CCN(c4cccc5c(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-[1-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperidin-4-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

The InChIKey is NSFQGNQVMSCZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H63N9O6S/c1-36-40(41-19-21-50(60-53(41)57(71)72)67-32-27-39-11-7-13-42(45(39)35-67)55(69)62-58-59-46-15-3-4-18-49(46)74-58)12-9-17-48(36)73-33-6-5-10-37-23-28-65(29-24-37)34-38-25-30-66(31-26-38)47-16-8-14-43-52(63-64(2)54(43)47)44-20-22-51(68)61-56(44)70/h3-4,7-9,11-19,21,37-38,44H,5-6,10,20,22-35H2,1-2H3,(H,71,72)(H,59,62,69)(H,61,68,70).

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[1-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperidin-4-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[1-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperidin-4-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylic acid has a molecular weight of 1014.27 g/mol, XLogP of 9.76, 15 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-[1-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperidin-4-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 170321254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).