3-[6-[4-[[(3R)-4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indole-6-carbonyl]-3-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione

C39H48N8O3 — CID 166113422

About 3-[6-[4-[[(3R)-4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indole-6-carbonyl]-3-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione

3-[6-[4-[[(3R)-4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indole-6-carbonyl]-3-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione (PubChem CID 166113422) has the molecular formula C39H48N8O3 and a molecular weight of 676.87 g/mol. Its IUPAC name is 3-[6-[4-[[(3R)-4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indole-6-carbonyl]-3-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[[(3R)-4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indole-6-carbonyl]-3-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
• PubChem CID: 166113422
• Molecular Formula: C39H48N8O3
• Molecular Weight: 676.87 g/mol
• Exact Mass: 676.38
• IUPAC Name: 3-[6-[4-[[(3R)-4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indole-6-carbonyl]-3-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
• SMILES: C[C@@H]1CN(CC2CCN(c3ccc(C4CCC(=O)NC4=O)cn3)CC2)CCN1C(=O)c1ccc2cc(-c3n[nH]c4c3CCC(C)(C)C4)[nH]c2c1
• InChI: InChI=1S/C39H48N8O3/c1-24-22-45(23-25-11-14-46(15-12-25)34-8-6-28(21-40-34)29-7-9-35(48)42-37(29)49)16-17-47(24)38(50)27-5-4-26-18-32(41-31(26)19-27)36-30-10-13-39(2,3)20-33(30)43-44-36/h4-6,8,18-19,21,24-25,29,41H,7,9-17,20,22-23H2,1-3H3,(H,43,44)(H,42,48,49)/t24-,29?/m1/s1
• InChIKey: OBMWJYIQLQNBTB-OEXUWWALSA-N
• XLogP: 5.05
• TPSA: 130.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.87
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[[(3R)-4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indole-6-carbonyl]-3-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[[(3R)-4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indole-6-carbonyl]-3-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione (CID 166113422) is 3-[6-[4-[[(3R)-4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indole-6-carbonyl]-3-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[[(3R)-4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indole-6-carbonyl]-3-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[[(3R)-4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indole-6-carbonyl]-3-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione is C[C@@H]1CN(CC2CCN(c3ccc(C4CCC(=O)NC4=O)cn3)CC2)CCN1C(=O)c1ccc2cc(-c3n[nH]c4c3CCC(C)(C)C4)[nH]c2c1.

What is the InChIKey of 3-[6-[4-[[(3R)-4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indole-6-carbonyl]-3-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione?

The InChIKey is OBMWJYIQLQNBTB-OEXUWWALSA-N. The full InChI is InChI=1S/C39H48N8O3/c1-24-22-45(23-25-11-14-46(15-12-25)34-8-6-28(21-40-34)29-7-9-35(48)42-37(29)49)16-17-47(24)38(50)27-5-4-26-18-32(41-31(26)19-27)36-30-10-13-39(2,3)20-33(30)43-44-36/h4-6,8,18-19,21,24-25,29,41H,7,9-17,20,22-23H2,1-3H3,(H,43,44)(H,42,48,49)/t24-,29?/m1/s1.

What are the key properties of 3-[6-[4-[[(3R)-4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indole-6-carbonyl]-3-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione?

3-[6-[4-[[(3R)-4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indole-6-carbonyl]-3-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione has a molecular weight of 676.87 g/mol, XLogP of 5.05, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[[(3R)-4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indole-6-carbonyl]-3-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione is sourced from PubChem (CID 166113422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).