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

C54H55N9O7S — CID 175985275

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[(3S)-3-[1-[2-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]amino]-2-oxoethyl]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-[4-[(3S)-3-[1-[2-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylic acid (PubChem CID 175985275) has the molecular formula C54H55N9O7S and a molecular weight of 974.16 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[(3S)-3-[1-[2-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]amino]-2-oxoethyl]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-[4-[(3S)-3-[1-[2-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylic acid
• PubChem CID: 175985275
• Molecular Formula: C54H55N9O7S
• Molecular Weight: 974.16 g/mol
• Exact Mass: 973.39
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[(3S)-3-[1-[2-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylic acid
• SMILES: Cc1cc(OCC[C@H](C)C2CCN(CC(=O)Nc3ccc4c([C@H]5CCC(=O)NC5=O)nn(C)c4c3)CC2)ccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O
• InChI: InChI=1S/C54H55N9O7S/c1-31(33-19-23-62(24-20-33)30-48(65)55-35-11-13-40-44(28-35)61(3)60-49(40)41-16-18-47(64)58-52(41)67)22-26-70-36-12-14-37(32(2)27-36)38-15-17-46(57-50(38)53(68)69)63-25-21-34-7-6-8-39(42(34)29-63)51(66)59-54-56-43-9-4-5-10-45(43)71-54/h4-15,17,27-28,31,33,41H,16,18-26,29-30H2,1-3H3,(H,55,65)(H,68,69)(H,56,59,66)(H,58,64,67)/t31-,41+/m0/s1
• InChIKey: WCCUGZHRPTXTLN-UNHQYKRWSA-N
• XLogP: 8.34
• TPSA: 200.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.16
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	4
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-[4-[(3S)-3-[1-[2-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]amino]-2-oxoethyl]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-[4-[(3S)-3-[1-[2-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylic acid (CID 175985275) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[(3S)-3-[1-[2-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]amino]-2-oxoethyl]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-[4-[(3S)-3-[1-[2-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]amino]-2-oxoethyl]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-[4-[(3S)-3-[1-[2-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylic acid is Cc1cc(OCC[C@H](C)C2CCN(CC(=O)Nc3ccc4c([C@H]5CCC(=O)NC5=O)nn(C)c4c3)CC2)ccc1-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-[4-[(3S)-3-[1-[2-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

The InChIKey is WCCUGZHRPTXTLN-UNHQYKRWSA-N. The full InChI is InChI=1S/C54H55N9O7S/c1-31(33-19-23-62(24-20-33)30-48(65)55-35-11-13-40-44(28-35)61(3)60-49(40)41-16-18-47(64)58-52(41)67)22-26-70-36-12-14-37(32(2)27-36)38-15-17-46(57-50(38)53(68)69)63-25-21-34-7-6-8-39(42(34)29-63)51(66)59-54-56-43-9-4-5-10-45(43)71-54/h4-15,17,27-28,31,33,41H,16,18-26,29-30H2,1-3H3,(H,55,65)(H,68,69)(H,56,59,66)(H,58,64,67)/t31-,41+/m0/s1.

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[(3S)-3-[1-[2-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]amino]-2-oxoethyl]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-[4-[(3S)-3-[1-[2-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylic acid has a molecular weight of 974.16 g/mol, XLogP of 8.34, 14 rotatable bonds, 4 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-[4-[(3S)-3-[1-[2-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 175985275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).