N-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide

C32H39N9O6 — CID 166095575

About N-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide

N-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide (PubChem CID 166095575) has the molecular formula C32H39N9O6 and a molecular weight of 645.72 g/mol. Its IUPAC name is N-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide
• PubChem CID: 166095575
• Molecular Formula: C32H39N9O6
• Molecular Weight: 645.72 g/mol
• Exact Mass: 645.30
• IUPAC Name: N-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide
• SMILES: COc1cc(N2CCN(CC3CCN(c4ccc(C(=O)NC5CCC(=O)NC5=O)nc4)CC3)CC2)c(-c2cnn(C)c2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C32H39N9O6/c1-37-20-22(17-34-37)24-15-28(41(45)46)29(47-2)16-27(24)40-13-11-38(12-14-40)19-21-7-9-39(10-8-21)23-3-4-25(33-18-23)31(43)35-26-5-6-30(42)36-32(26)44/h3-4,15-18,20-21,26H,5-14,19H2,1-2H3,(H,35,43)(H,36,42,44)
• InChIKey: UUPUKZLFPRSKOA-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 168.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.72
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide?

The IUPAC name of N-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide (CID 166095575) is N-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide.

What is the SMILES notation for N-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide?

The canonical SMILES for N-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide is COc1cc(N2CCN(CC3CCN(c4ccc(C(=O)NC5CCC(=O)NC5=O)nc4)CC3)CC2)c(-c2cnn(C)c2)cc1[N+](=O)[O-].

What is the InChIKey of N-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide?

The InChIKey is UUPUKZLFPRSKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N9O6/c1-37-20-22(17-34-37)24-15-28(41(45)46)29(47-2)16-27(24)40-13-11-38(12-14-40)19-21-7-9-39(10-8-21)23-3-4-25(33-18-23)31(43)35-26-5-6-30(42)36-32(26)44/h3-4,15-18,20-21,26H,5-14,19H2,1-2H3,(H,35,43)(H,36,42,44).

What are the key properties of N-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide?

N-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide has a molecular weight of 645.72 g/mol, XLogP of 1.97, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 166095575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).