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

C38H46N8O3 — CID 166112412

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

3-[6-[4-[[4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione (PubChem CID 166112412) has the molecular formula C38H46N8O3 and a molecular weight of 662.84 g/mol. Its IUPAC name is 3-[6-[4-[[4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[[4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
• PubChem CID: 166112412
• Molecular Formula: C38H46N8O3
• Molecular Weight: 662.84 g/mol
• Exact Mass: 662.37
• IUPAC Name: 3-[6-[4-[[4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
• SMILES: CC1(C)CCc2c(-c3cc4ccc(C(=O)N5CCN(CC6CCN(c7ccc(C8CCC(=O)NC8=O)cn7)CC6)CC5)cc4[nH]3)n[nH]c2C1
• InChI: InChI=1S/C38H46N8O3/c1-38(2)12-9-29-32(21-38)42-43-35(29)31-19-25-3-4-26(20-30(25)40-31)37(49)46-17-15-44(16-18-46)23-24-10-13-45(14-11-24)33-7-5-27(22-39-33)28-6-8-34(47)41-36(28)48/h3-5,7,19-20,22,24,28,40H,6,8-18,21,23H2,1-2H3,(H,42,43)(H,41,47,48)
• InChIKey: YQUVLKNJEDWTEH-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 130.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.84
LogP ≤ 5	4.66
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-[[4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[[4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione (CID 166112412) is 3-[6-[4-[[4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[4-[[4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione is CC1(C)CCc2c(-c3cc4ccc(C(=O)N5CCN(CC6CCN(c7ccc(C8CCC(=O)NC8=O)cn7)CC6)CC5)cc4[nH]3)n[nH]c2C1.

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

The InChIKey is YQUVLKNJEDWTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N8O3/c1-38(2)12-9-29-32(21-38)42-43-35(29)31-19-25-3-4-26(20-30(25)40-31)37(49)46-17-15-44(16-18-46)23-24-10-13-45(14-11-24)33-7-5-27(22-39-33)28-6-8-34(47)41-36(28)48/h3-5,7,19-20,22,24,28,40H,6,8-18,21,23H2,1-2H3,(H,42,43)(H,41,47,48).

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

3-[6-[4-[[4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione has a molecular weight of 662.84 g/mol, XLogP of 4.66, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[[4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione is sourced from PubChem (CID 166112412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).