N-[6-(1-benzylpiperidin-1-ium-1-yl)oxy-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

C31H37N6O2+ — CID 89158415

About N-[6-(1-benzylpiperidin-1-ium-1-yl)oxy-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

N-[6-(1-benzylpiperidin-1-ium-1-yl)oxy-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 89158415) has the molecular formula C31H37N6O2+ and a molecular weight of 525.68 g/mol. Its IUPAC name is N-[6-(1-benzylpiperidin-1-ium-1-yl)oxy-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[6-(1-benzylpiperidin-1-ium-1-yl)oxy-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 89158415
• Molecular Formula: C31H37N6O2+
• Molecular Weight: 525.68 g/mol
• Exact Mass: 525.30
• IUPAC Name: N-[6-(1-benzylpiperidin-1-ium-1-yl)oxy-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
• SMILES: CN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(O[N+]5(Cc6ccccc6)CCCCC5)ccc34)cc2)CC1
• InChI: InChI=1S/C31H36N6O2/c1-35-16-18-36(19-17-35)26-12-10-25(11-13-26)31(38)32-30-28-15-14-27(22-29(28)33-34-30)39-37(20-6-3-7-21-37)23-24-8-4-2-5-9-24/h2,4-5,8-15,22H,3,6-7,16-21,23H2,1H3,(H-,32,33,34,38)/p+1
• InChIKey: DEIZCYKDCDPSPB-UHFFFAOYSA-O
• XLogP: 5.06
• TPSA: 73.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.68
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-(1-benzylpiperidin-1-ium-1-yl)oxy-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?

The IUPAC name of N-[6-(1-benzylpiperidin-1-ium-1-yl)oxy-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (CID 89158415) is N-[6-(1-benzylpiperidin-1-ium-1-yl)oxy-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.

What is the SMILES notation for N-[6-(1-benzylpiperidin-1-ium-1-yl)oxy-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?

The canonical SMILES for N-[6-(1-benzylpiperidin-1-ium-1-yl)oxy-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(O[N+]5(Cc6ccccc6)CCCCC5)ccc34)cc2)CC1.

What is the InChIKey of N-[6-(1-benzylpiperidin-1-ium-1-yl)oxy-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?

The InChIKey is DEIZCYKDCDPSPB-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H36N6O2/c1-35-16-18-36(19-17-35)26-12-10-25(11-13-26)31(38)32-30-28-15-14-27(22-29(28)33-34-30)39-37(20-6-3-7-21-37)23-24-8-4-2-5-9-24/h2,4-5,8-15,22H,3,6-7,16-21,23H2,1H3,(H-,32,33,34,38)/p+1.

What are the key properties of N-[6-(1-benzylpiperidin-1-ium-1-yl)oxy-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?

N-[6-(1-benzylpiperidin-1-ium-1-yl)oxy-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 525.68 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(1-benzylpiperidin-1-ium-1-yl)oxy-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 89158415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).