4-[[5-(3,3,4-trimethylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one

C26H34N8O — CID 86279754

IUPAC4-[[5-(3,3,4-trimethylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
SMILESCN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1(C)C
InChIInChI=1S/C26H34N8O/c1-25(2)17-33(12-11-32(25)3)19-7-8-21(27-15-19)30-24-28-14-18-13-20-23(35)29-16-26(9-5-4-6-10-26)34(20)22(18)31-24/h7-8,13-15H,4-6,9-12,16-17H2,1-3H3,(H,29,35)(H,27,28,30,31)
InChIKeyLDJNLOZYHRVQME-UHFFFAOYSA-N
MW474.61 g/mol
LogP3.50
Rot. Bonds3

About 4-[[5-(3,3,4-trimethylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one

4-[[5-(3,3,4-trimethylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one (PubChem CID 86279754) has the molecular formula C26H34N8O and a molecular weight of 474.61 g/mol. Its IUPAC name is 4-[[5-(3,3,4-trimethylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one.

Molecular Properties

Compound Name4-[[5-(3,3,4-trimethylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
PubChem CID86279754
Molecular FormulaC26H34N8O
Molecular Weight474.61 g/mol
Exact Mass474.29
IUPAC Name4-[[5-(3,3,4-trimethylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
SMILESCN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1(C)C
InChIInChI=1S/C26H34N8O/c1-25(2)17-33(12-11-32(25)3)19-7-8-21(27-15-19)30-24-28-14-18-13-20-23(35)29-16-26(9-5-4-6-10-26)34(20)22(18)31-24/h7-8,13-15H,4-6,9-12,16-17H2,1-3H3,(H,29,35)(H,27,28,30,31)
InChIKeyLDJNLOZYHRVQME-UHFFFAOYSA-N
XLogP3.50
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[5-(3,3,4-trimethylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3,3,4-trimethylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one?
The IUPAC name of 4-[[5-(3,3,4-trimethylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one (CID 86279754) is 4-[[5-(3,3,4-trimethylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one.
What is the SMILES notation for 4-[[5-(3,3,4-trimethylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one?
The canonical SMILES for 4-[[5-(3,3,4-trimethylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one is CN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1(C)C.
What is the InChIKey of 4-[[5-(3,3,4-trimethylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one?
The InChIKey is LDJNLOZYHRVQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N8O/c1-25(2)17-33(12-11-32(25)3)19-7-8-21(27-15-19)30-24-28-14-18-13-20-23(35)29-16-26(9-5-4-6-10-26)34(20)22(18)31-24/h7-8,13-15H,4-6,9-12,16-17H2,1-3H3,(H,29,35)(H,27,28,30,31).
What are the key properties of 4-[[5-(3,3,4-trimethylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one?
4-[[5-(3,3,4-trimethylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one has a molecular weight of 474.61 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3,3,4-trimethylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one is sourced from PubChem (CID 86279754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).