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

C25H33N9O — CID 86305037

IUPAC4-[[6-(4-propan-2-ylpiperazin-1-yl)pyridazin-3-yl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
SMILESCC(C)N1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nn2)CC1
InChIInChI=1S/C25H33N9O/c1-17(2)32-10-12-33(13-11-32)21-7-6-20(30-31-21)28-24-26-15-18-14-19-23(35)27-16-25(8-4-3-5-9-25)34(19)22(18)29-24/h6-7,14-15,17H,3-5,8-13,16H2,1-2H3,(H,27,35)(H,26,28,29,30)
InChIKeyPTGLBPUUXBDPBG-UHFFFAOYSA-N
MW475.60 g/mol
LogP2.90
Rot. Bonds4

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

4-[[6-(4-propan-2-ylpiperazin-1-yl)pyridazin-3-yl]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 86305037) has the molecular formula C25H33N9O and a molecular weight of 475.60 g/mol. Its IUPAC name is 4-[[6-(4-propan-2-ylpiperazin-1-yl)pyridazin-3-yl]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-[[6-(4-propan-2-ylpiperazin-1-yl)pyridazin-3-yl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
PubChem CID86305037
Molecular FormulaC25H33N9O
Molecular Weight475.60 g/mol
Exact Mass475.28
IUPAC Name4-[[6-(4-propan-2-ylpiperazin-1-yl)pyridazin-3-yl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
SMILESCC(C)N1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nn2)CC1
InChIInChI=1S/C25H33N9O/c1-17(2)32-10-12-33(13-11-32)21-7-6-20(30-31-21)28-24-26-15-18-14-19-23(35)27-16-25(8-4-3-5-9-25)34(19)22(18)29-24/h6-7,14-15,17H,3-5,8-13,16H2,1-2H3,(H,27,35)(H,26,28,29,30)
InChIKeyPTGLBPUUXBDPBG-UHFFFAOYSA-N
XLogP2.90
TPSA104.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[6-(4-propan-2-ylpiperazin-1-yl)pyridazin-3-yl]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

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-propan-2-ylpiperazin-1-yl)pyridazin-3-yl]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-[[6-(4-propan-2-ylpiperazin-1-yl)pyridazin-3-yl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one (CID 86305037) is 4-[[6-(4-propan-2-ylpiperazin-1-yl)pyridazin-3-yl]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-[[6-(4-propan-2-ylpiperazin-1-yl)pyridazin-3-yl]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-[[6-(4-propan-2-ylpiperazin-1-yl)pyridazin-3-yl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one is CC(C)N1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nn2)CC1.
What is the InChIKey of 4-[[6-(4-propan-2-ylpiperazin-1-yl)pyridazin-3-yl]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 PTGLBPUUXBDPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N9O/c1-17(2)32-10-12-33(13-11-32)21-7-6-20(30-31-21)28-24-26-15-18-14-19-23(35)27-16-25(8-4-3-5-9-25)34(19)22(18)29-24/h6-7,14-15,17H,3-5,8-13,16H2,1-2H3,(H,27,35)(H,26,28,29,30).
What are the key properties of 4-[[6-(4-propan-2-ylpiperazin-1-yl)pyridazin-3-yl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one?
4-[[6-(4-propan-2-ylpiperazin-1-yl)pyridazin-3-yl]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 475.60 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-propan-2-ylpiperazin-1-yl)pyridazin-3-yl]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 86305037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).