4-[[5-[4-(3,3-dimethylbutyl)-3-ethynylpiperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-one

C32H42N8O — CID 123698174

About 4-[[5-[4-(3,3-dimethylbutyl)-3-ethynylpiperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-one

4-[[5-[4-(3,3-dimethylbutyl)-3-ethynylpiperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-one (PubChem CID 123698174) has the molecular formula C32H42N8O and a molecular weight of 554.74 g/mol. Its IUPAC name is 4-[[5-[4-(3,3-dimethylbutyl)-3-ethynylpiperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-one.

Molecular Properties

• Compound Name: 4-[[5-[4-(3,3-dimethylbutyl)-3-ethynylpiperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-one
• PubChem CID: 123698174
• Molecular Formula: C32H42N8O
• Molecular Weight: 554.74 g/mol
• Exact Mass: 554.35
• IUPAC Name: 4-[[5-[4-(3,3-dimethylbutyl)-3-ethynylpiperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-one
• SMILES: C#CC1CN(c2ccc(Nc3ncc4c(n3)N3C(C=C4)C(=O)NCC34CCCCC4)nc2)CCN1CCC(C)(C)C
• InChI: InChI=1S/C32H42N8O/c1-5-24-21-39(18-17-38(24)16-15-31(2,3)4)25-10-12-27(33-20-25)36-30-34-19-23-9-11-26-29(41)35-22-32(13-7-6-8-14-32)40(26)28(23)37-30/h1,9-12,19-20,24,26H,6-8,13-18,21-22H2,2-4H3,(H,35,41)(H,33,34,36,37)
• InChIKey: WUYRHLYOJNEYGY-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 89.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.74
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-(3,3-dimethylbutyl)-3-ethynylpiperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-one?

The IUPAC name of 4-[[5-[4-(3,3-dimethylbutyl)-3-ethynylpiperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-one (CID 123698174) is 4-[[5-[4-(3,3-dimethylbutyl)-3-ethynylpiperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-one.

What is the SMILES notation for 4-[[5-[4-(3,3-dimethylbutyl)-3-ethynylpiperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-one?

The canonical SMILES for 4-[[5-[4-(3,3-dimethylbutyl)-3-ethynylpiperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-one is C#CC1CN(c2ccc(Nc3ncc4c(n3)N3C(C=C4)C(=O)NCC34CCCCC4)nc2)CCN1CCC(C)(C)C.

What is the InChIKey of 4-[[5-[4-(3,3-dimethylbutyl)-3-ethynylpiperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-one?

The InChIKey is WUYRHLYOJNEYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N8O/c1-5-24-21-39(18-17-38(24)16-15-31(2,3)4)25-10-12-27(33-20-25)36-30-34-19-23-9-11-26-29(41)35-22-32(13-7-6-8-14-32)40(26)28(23)37-30/h1,9-12,19-20,24,26H,6-8,13-18,21-22H2,2-4H3,(H,35,41)(H,33,34,36,37).

What are the key properties of 4-[[5-[4-(3,3-dimethylbutyl)-3-ethynylpiperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-one?

4-[[5-[4-(3,3-dimethylbutyl)-3-ethynylpiperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-one has a molecular weight of 554.74 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[4-(3,3-dimethylbutyl)-3-ethynylpiperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-one is sourced from PubChem (CID 123698174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).