3-[6-[2-[4-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]-2-oxoethoxy]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione

C43H44N12O6 — CID 166545733

About 3-[6-[2-[4-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]-2-oxoethoxy]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione

3-[6-[2-[4-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]-2-oxoethoxy]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione (PubChem CID 166545733) has the molecular formula C43H44N12O6 and a molecular weight of 824.90 g/mol. Its IUPAC name is 3-[6-[2-[4-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]-2-oxoethoxy]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[2-[4-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]-2-oxoethoxy]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione
• PubChem CID: 166545733
• Molecular Formula: C43H44N12O6
• Molecular Weight: 824.90 g/mol
• Exact Mass: 824.35
• IUPAC Name: 3-[6-[2-[4-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]-2-oxoethoxy]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione
• SMILES: Cc1cccc(C)c1Nc1nn(C)c2nc(Nc3ccc4c(c3)CN(C(=O)C3CCN(C(=O)COc5ccc6nnn(C7CCC(=O)NC7=O)c(=O)c6c5)CC3)CC4)ncc12
• InChI: InChI=1S/C43H44N12O6/c1-24-5-4-6-25(2)37(24)47-38-32-21-44-43(48-39(32)52(3)50-38)45-29-8-7-26-13-18-54(22-28(26)19-29)41(59)27-14-16-53(17-15-27)36(57)23-61-30-9-10-33-31(20-30)42(60)55(51-49-33)34-11-12-35(56)46-40(34)58/h4-10,19-21,27,34H,11-18,22-23H2,1-3H3,(H,47,50)(H,44,45,48)(H,46,56,58)
• InChIKey: GDNDAZGCIRLMSG-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 211.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.90
LogP ≤ 5	3.75
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-[6-[2-[4-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]-2-oxoethoxy]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[2-[4-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]-2-oxoethoxy]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione (CID 166545733) is 3-[6-[2-[4-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]-2-oxoethoxy]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[2-[4-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]-2-oxoethoxy]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[2-[4-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]-2-oxoethoxy]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione is Cc1cccc(C)c1Nc1nn(C)c2nc(Nc3ccc4c(c3)CN(C(=O)C3CCN(C(=O)COc5ccc6nnn(C7CCC(=O)NC7=O)c(=O)c6c5)CC3)CC4)ncc12.

What is the InChIKey of 3-[6-[2-[4-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]-2-oxoethoxy]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione?

The InChIKey is GDNDAZGCIRLMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44N12O6/c1-24-5-4-6-25(2)37(24)47-38-32-21-44-43(48-39(32)52(3)50-38)45-29-8-7-26-13-18-54(22-28(26)19-29)41(59)27-14-16-53(17-15-27)36(57)23-61-30-9-10-33-31(20-30)42(60)55(51-49-33)34-11-12-35(56)46-40(34)58/h4-10,19-21,27,34H,11-18,22-23H2,1-3H3,(H,47,50)(H,44,45,48)(H,46,56,58).

What are the key properties of 3-[6-[2-[4-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]-2-oxoethoxy]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione?

3-[6-[2-[4-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]-2-oxoethoxy]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione has a molecular weight of 824.90 g/mol, XLogP of 3.75, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-[4-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]-2-oxoethoxy]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 166545733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).