1H-indazol-3-yl-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone

C30H40N4O2 — CID 110068821

About 1H-indazol-3-yl-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone

1H-indazol-3-yl-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone (PubChem CID 110068821) has the molecular formula C30H40N4O2 and a molecular weight of 488.68 g/mol. Its IUPAC name is 1H-indazol-3-yl-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone.

Molecular Properties

• Compound Name: 1H-indazol-3-yl-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone
• PubChem CID: 110068821
• Molecular Formula: C30H40N4O2
• Molecular Weight: 488.68 g/mol
• Exact Mass: 488.32
• IUPAC Name: 1H-indazol-3-yl-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone
• SMILES: CC(C)CN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3n[nH]c4ccccc34)CC2)C1
• InChI: InChI=1S/C30H40N4O2/c1-23(2)21-33-19-20-36-27-13-6-3-9-24(27)10-7-8-14-30(22-33)15-17-34(18-16-30)29(35)28-25-11-4-5-12-26(25)31-32-28/h3-6,9,11-13,23H,7-8,10,14-22H2,1-2H3,(H,31,32)
• InChIKey: RJXLHBQMLRMZFE-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 61.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.68
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1H-indazol-3-yl-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone?

The IUPAC name of 1H-indazol-3-yl-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone (CID 110068821) is 1H-indazol-3-yl-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone.

What is the SMILES notation for 1H-indazol-3-yl-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone?

The canonical SMILES for 1H-indazol-3-yl-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone is CC(C)CN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3n[nH]c4ccccc34)CC2)C1.

What is the InChIKey of 1H-indazol-3-yl-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone?

The InChIKey is RJXLHBQMLRMZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O2/c1-23(2)21-33-19-20-36-27-13-6-3-9-24(27)10-7-8-14-30(22-33)15-17-34(18-16-30)29(35)28-25-11-4-5-12-26(25)31-32-28/h3-6,9,11-13,23H,7-8,10,14-22H2,1-2H3,(H,31,32).

What are the key properties of 1H-indazol-3-yl-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone?

1H-indazol-3-yl-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone has a molecular weight of 488.68 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1H-indazol-3-yl-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone is sourced from PubChem (CID 110068821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).