N-benzyl-4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indazol-1-yl]benzamide

C32H31N5O2 — CID 67113104

About N-benzyl-4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indazol-1-yl]benzamide

N-benzyl-4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indazol-1-yl]benzamide (PubChem CID 67113104) has the molecular formula C32H31N5O2 and a molecular weight of 517.63 g/mol. Its IUPAC name is N-benzyl-4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indazol-1-yl]benzamide.

Molecular Properties

• Compound Name: N-benzyl-4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indazol-1-yl]benzamide
• PubChem CID: 67113104
• Molecular Formula: C32H31N5O2
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.25
• IUPAC Name: N-benzyl-4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indazol-1-yl]benzamide
• SMILES: O=C(NCc1ccccc1)c1ccc(-n2ncc3cc(Nc4ccc(N5CCC(O)CC5)cc4)ccc32)cc1
• InChI: InChI=1S/C32H31N5O2/c38-30-16-18-36(19-17-30)28-13-8-26(9-14-28)35-27-10-15-31-25(20-27)22-34-37(31)29-11-6-24(7-12-29)32(39)33-21-23-4-2-1-3-5-23/h1-15,20,22,30,35,38H,16-19,21H2,(H,33,39)
• InChIKey: FQTOQTLXVZZHNE-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 82.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indazol-1-yl]benzamide?

The IUPAC name of N-benzyl-4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indazol-1-yl]benzamide (CID 67113104) is N-benzyl-4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indazol-1-yl]benzamide.

What is the SMILES notation for N-benzyl-4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indazol-1-yl]benzamide?

The canonical SMILES for N-benzyl-4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indazol-1-yl]benzamide is O=C(NCc1ccccc1)c1ccc(-n2ncc3cc(Nc4ccc(N5CCC(O)CC5)cc4)ccc32)cc1.

What is the InChIKey of N-benzyl-4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indazol-1-yl]benzamide?

The InChIKey is FQTOQTLXVZZHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O2/c38-30-16-18-36(19-17-30)28-13-8-26(9-14-28)35-27-10-15-31-25(20-27)22-34-37(31)29-11-6-24(7-12-29)32(39)33-21-23-4-2-1-3-5-23/h1-15,20,22,30,35,38H,16-19,21H2,(H,33,39).

What are the key properties of N-benzyl-4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indazol-1-yl]benzamide?

N-benzyl-4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indazol-1-yl]benzamide has a molecular weight of 517.63 g/mol, XLogP of 5.66, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indazol-1-yl]benzamide is sourced from PubChem (CID 67113104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).