3-[4-[[(3aS,6aR)-5-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylpyrazolo[3,4-b]pyridin-6-yl]piperazin-1-yl]ethoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid

C56H58N10O7S — CID 177020776

About 3-[4-[[(3aS,6aR)-5-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylpyrazolo[3,4-b]pyridin-6-yl]piperazin-1-yl]ethoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid

3-[4-[[(3aS,6aR)-5-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylpyrazolo[3,4-b]pyridin-6-yl]piperazin-1-yl]ethoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid (PubChem CID 177020776) has the molecular formula C56H58N10O7S and a molecular weight of 1015.21 g/mol. Its IUPAC name is 3-[4-[[(3aS,6aR)-5-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylpyrazolo[3,4-b]pyridin-6-yl]piperazin-1-yl]ethoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[[(3aS,6aR)-5-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylpyrazolo[3,4-b]pyridin-6-yl]piperazin-1-yl]ethoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid
• PubChem CID: 177020776
• Molecular Formula: C56H58N10O7S
• Molecular Weight: 1015.21 g/mol
• Exact Mass: 1014.42
• IUPAC Name: 3-[4-[[(3aS,6aR)-5-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylpyrazolo[3,4-b]pyridin-6-yl]piperazin-1-yl]ethoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid
• SMILES: Cc1cc(OC2C[C@H]3CC(OCCN4CCN(c5ccc6c(C7CCC(=O)NC7=O)nn(C)c6n5)CC4)C[C@H]3C2)ccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O
• InChI: InChI=1S/C56H58N10O7S/c1-32-26-36(10-11-39(32)40-12-15-47(58-51(40)55(70)71)66-19-18-33-6-5-7-41(44(33)31-66)53(68)61-56-57-45-8-3-4-9-46(45)74-56)73-38-29-34-27-37(28-35(34)30-38)72-25-24-64-20-22-65(23-21-64)48-16-13-42-50(62-63(2)52(42)59-48)43-14-17-49(67)60-54(43)69/h3-13,15-16,26,34-35,37-38,43H,14,17-25,27-31H2,1-2H3,(H,70,71)(H,57,61,68)(H,60,67,69)/t34-,35+,37?,38?,43?
• InChIKey: FMKUUDXINHNXDL-HMRVXNBSSA-N
• XLogP: 7.76
• TPSA: 197.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1015.21
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(3aS,6aR)-5-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylpyrazolo[3,4-b]pyridin-6-yl]piperazin-1-yl]ethoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid?

The IUPAC name of 3-[4-[[(3aS,6aR)-5-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylpyrazolo[3,4-b]pyridin-6-yl]piperazin-1-yl]ethoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid (CID 177020776) is 3-[4-[[(3aS,6aR)-5-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylpyrazolo[3,4-b]pyridin-6-yl]piperazin-1-yl]ethoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 3-[4-[[(3aS,6aR)-5-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylpyrazolo[3,4-b]pyridin-6-yl]piperazin-1-yl]ethoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 3-[4-[[(3aS,6aR)-5-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylpyrazolo[3,4-b]pyridin-6-yl]piperazin-1-yl]ethoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid is Cc1cc(OC2C[C@H]3CC(OCCN4CCN(c5ccc6c(C7CCC(=O)NC7=O)nn(C)c6n5)CC4)C[C@H]3C2)ccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O.

What is the InChIKey of 3-[4-[[(3aS,6aR)-5-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylpyrazolo[3,4-b]pyridin-6-yl]piperazin-1-yl]ethoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid?

The InChIKey is FMKUUDXINHNXDL-HMRVXNBSSA-N. The full InChI is InChI=1S/C56H58N10O7S/c1-32-26-36(10-11-39(32)40-12-15-47(58-51(40)55(70)71)66-19-18-33-6-5-7-41(44(33)31-66)53(68)61-56-57-45-8-3-4-9-46(45)74-56)73-38-29-34-27-37(28-35(34)30-38)72-25-24-64-20-22-65(23-21-64)48-16-13-42-50(62-63(2)52(42)59-48)43-14-17-49(67)60-54(43)69/h3-13,15-16,26,34-35,37-38,43H,14,17-25,27-31H2,1-2H3,(H,70,71)(H,57,61,68)(H,60,67,69)/t34-,35+,37?,38?,43?.

What are the key properties of 3-[4-[[(3aS,6aR)-5-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylpyrazolo[3,4-b]pyridin-6-yl]piperazin-1-yl]ethoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid?

3-[4-[[(3aS,6aR)-5-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylpyrazolo[3,4-b]pyridin-6-yl]piperazin-1-yl]ethoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid has a molecular weight of 1015.21 g/mol, XLogP of 7.76, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[(3aS,6aR)-5-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylpyrazolo[3,4-b]pyridin-6-yl]piperazin-1-yl]ethoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 177020776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).