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

C25H34N8O — CID 123476117

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

4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclohexane]-8-one (PubChem CID 123476117) has the molecular formula C25H34N8O and a molecular weight of 462.60 g/mol. Its IUPAC name is 4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclohexane]-8-one.

Molecular Properties

• Compound Name: 4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclohexane]-8-one
• PubChem CID: 123476117
• Molecular Formula: C25H34N8O
• Molecular Weight: 462.60 g/mol
• Exact Mass: 462.29
• IUPAC Name: 4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclohexane]-8-one
• SMILES: CN1CCN(c2ccc(Nc3ncc4c(n3)N3C(CNCC35CCCCC5)CC4=O)nc2)CC1
• InChI: InChI=1S/C25H34N8O/c1-31-9-11-32(12-10-31)18-5-6-22(27-15-18)29-24-28-16-20-21(34)13-19-14-26-17-25(7-3-2-4-8-25)33(19)23(20)30-24/h5-6,15-16,19,26H,2-4,7-14,17H2,1H3,(H,27,28,29,30)
• InChIKey: GQMSRSKKGVXDSX-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 89.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.60
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclohexane]-8-one (CID 123476117) is 4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclohexane]-8-one.

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

The canonical SMILES for 4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclohexane]-8-one is CN1CCN(c2ccc(Nc3ncc4c(n3)N3C(CNCC35CCCCC5)CC4=O)nc2)CC1.

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

The InChIKey is GQMSRSKKGVXDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N8O/c1-31-9-11-32(12-10-31)18-5-6-22(27-15-18)29-24-28-16-20-21(34)13-19-14-26-17-25(7-3-2-4-8-25)33(19)23(20)30-24/h5-6,15-16,19,26H,2-4,7-14,17H2,1H3,(H,27,28,29,30).

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

4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclohexane]-8-one has a molecular weight of 462.60 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclohexane]-8-one is sourced from PubChem (CID 123476117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).