N-hydroxy-4-[[4-[1-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide

C33H40N6O2 — CID 122584706

About N-hydroxy-4-[[4-[1-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide

N-hydroxy-4-[[4-[1-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide (PubChem CID 122584706) has the molecular formula C33H40N6O2 and a molecular weight of 552.72 g/mol. Its IUPAC name is N-hydroxy-4-[[4-[1-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-hydroxy-4-[[4-[1-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
• PubChem CID: 122584706
• Molecular Formula: C33H40N6O2
• Molecular Weight: 552.72 g/mol
• Exact Mass: 552.32
• IUPAC Name: N-hydroxy-4-[[4-[1-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
• SMILES: CN1CCN(Cc2cccc(CN3CCC(c4ccnc5c4ccn5Cc4ccc(C(=O)NO)cc4)CC3)c2)CC1
• InChI: InChI=1S/C33H40N6O2/c1-36-17-19-38(20-18-36)23-27-4-2-3-26(21-27)22-37-14-10-28(11-15-37)30-9-13-34-32-31(30)12-16-39(32)24-25-5-7-29(8-6-25)33(40)35-41/h2-9,12-13,16,21,28,41H,10-11,14-15,17-20,22-24H2,1H3,(H,35,40)
• InChIKey: ZRJAQEJLJOLYGP-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 76.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.72
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[[4-[1-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide?

The IUPAC name of N-hydroxy-4-[[4-[1-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide (CID 122584706) is N-hydroxy-4-[[4-[1-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide.

What is the SMILES notation for N-hydroxy-4-[[4-[1-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide?

The canonical SMILES for N-hydroxy-4-[[4-[1-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide is CN1CCN(Cc2cccc(CN3CCC(c4ccnc5c4ccn5Cc4ccc(C(=O)NO)cc4)CC3)c2)CC1.

What is the InChIKey of N-hydroxy-4-[[4-[1-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide?

The InChIKey is ZRJAQEJLJOLYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O2/c1-36-17-19-38(20-18-36)23-27-4-2-3-26(21-27)22-37-14-10-28(11-15-37)30-9-13-34-32-31(30)12-16-39(32)24-25-5-7-29(8-6-25)33(40)35-41/h2-9,12-13,16,21,28,41H,10-11,14-15,17-20,22-24H2,1H3,(H,35,40).

What are the key properties of N-hydroxy-4-[[4-[1-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide?

N-hydroxy-4-[[4-[1-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide has a molecular weight of 552.72 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-4-[[4-[1-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide is sourced from PubChem (CID 122584706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).