[4-[4-(1-methylspiro[2H-indazole-3,1'-cyclononane]-6-yl)benzoyl]piperazin-1-yl]-(oxetan-2-yl)methanone

C31H40N4O3 — CID 134274095

About [4-[4-(1-methylspiro[2H-indazole-3,1'-cyclononane]-6-yl)benzoyl]piperazin-1-yl]-(oxetan-2-yl)methanone

[4-[4-(1-methylspiro[2H-indazole-3,1'-cyclononane]-6-yl)benzoyl]piperazin-1-yl]-(oxetan-2-yl)methanone (PubChem CID 134274095) has the molecular formula C31H40N4O3 and a molecular weight of 516.69 g/mol. Its IUPAC name is [4-[4-(1-methylspiro[2H-indazole-3,1'-cyclononane]-6-yl)benzoyl]piperazin-1-yl]-(oxetan-2-yl)methanone.

Molecular Properties

• Compound Name: [4-[4-(1-methylspiro[2H-indazole-3,1'-cyclononane]-6-yl)benzoyl]piperazin-1-yl]-(oxetan-2-yl)methanone
• PubChem CID: 134274095
• Molecular Formula: C31H40N4O3
• Molecular Weight: 516.69 g/mol
• Exact Mass: 516.31
• IUPAC Name: [4-[4-(1-methylspiro[2H-indazole-3,1'-cyclononane]-6-yl)benzoyl]piperazin-1-yl]-(oxetan-2-yl)methanone
• SMILES: CN1NC2(CCCCCCCC2)c2ccc(-c3ccc(C(=O)N4CCN(C(=O)C5CCO5)CC4)cc3)cc21
• InChI: InChI=1S/C31H40N4O3/c1-33-27-22-25(12-13-26(27)31(32-33)15-6-4-2-3-5-7-16-31)23-8-10-24(11-9-23)29(36)34-17-19-35(20-18-34)30(37)28-14-21-38-28/h8-13,22,28,32H,2-7,14-21H2,1H3
• InChIKey: MSZXZZWAVQBUBY-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.69
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[4-(1-methylspiro[2H-indazole-3,1'-cyclononane]-6-yl)benzoyl]piperazin-1-yl]-(oxetan-2-yl)methanone?

The IUPAC name of [4-[4-(1-methylspiro[2H-indazole-3,1'-cyclononane]-6-yl)benzoyl]piperazin-1-yl]-(oxetan-2-yl)methanone (CID 134274095) is [4-[4-(1-methylspiro[2H-indazole-3,1'-cyclononane]-6-yl)benzoyl]piperazin-1-yl]-(oxetan-2-yl)methanone.

What is the SMILES notation for [4-[4-(1-methylspiro[2H-indazole-3,1'-cyclononane]-6-yl)benzoyl]piperazin-1-yl]-(oxetan-2-yl)methanone?

The canonical SMILES for [4-[4-(1-methylspiro[2H-indazole-3,1'-cyclononane]-6-yl)benzoyl]piperazin-1-yl]-(oxetan-2-yl)methanone is CN1NC2(CCCCCCCC2)c2ccc(-c3ccc(C(=O)N4CCN(C(=O)C5CCO5)CC4)cc3)cc21.

What is the InChIKey of [4-[4-(1-methylspiro[2H-indazole-3,1'-cyclononane]-6-yl)benzoyl]piperazin-1-yl]-(oxetan-2-yl)methanone?

The InChIKey is MSZXZZWAVQBUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O3/c1-33-27-22-25(12-13-26(27)31(32-33)15-6-4-2-3-5-7-16-31)23-8-10-24(11-9-23)29(36)34-17-19-35(20-18-34)30(37)28-14-21-38-28/h8-13,22,28,32H,2-7,14-21H2,1H3.

What are the key properties of [4-[4-(1-methylspiro[2H-indazole-3,1'-cyclononane]-6-yl)benzoyl]piperazin-1-yl]-(oxetan-2-yl)methanone?

[4-[4-(1-methylspiro[2H-indazole-3,1'-cyclononane]-6-yl)benzoyl]piperazin-1-yl]-(oxetan-2-yl)methanone has a molecular weight of 516.69 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(1-methylspiro[2H-indazole-3,1'-cyclononane]-6-yl)benzoyl]piperazin-1-yl]-(oxetan-2-yl)methanone is sourced from PubChem (CID 134274095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).