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

C26H34N8O2 — CID 86302986

IUPAC4-[[5-[4-(2-ethoxyethyl)piperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one
SMILESCCOCCN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCC3)CNC5=O)nc2)CC1
InChIInChI=1S/C26H34N8O2/c1-2-36-14-13-32-9-11-33(12-10-32)20-5-6-22(27-17-20)30-25-28-16-19-15-21-24(35)29-18-26(7-3-4-8-26)34(21)23(19)31-25/h5-6,15-17H,2-4,7-14,18H2,1H3,(H,29,35)(H,27,28,30,31)
InChIKeyGLRKPAPXDMFPQG-UHFFFAOYSA-N
MW490.61 g/mol
LogP2.74
Rot. Bonds7

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

4-[[5-[4-(2-ethoxyethyl)piperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one (PubChem CID 86302986) has the molecular formula C26H34N8O2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 4-[[5-[4-(2-ethoxyethyl)piperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one.

Molecular Properties

Compound Name4-[[5-[4-(2-ethoxyethyl)piperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one
PubChem CID86302986
Molecular FormulaC26H34N8O2
Molecular Weight490.61 g/mol
Exact Mass490.28
IUPAC Name4-[[5-[4-(2-ethoxyethyl)piperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one
SMILESCCOCCN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCC3)CNC5=O)nc2)CC1
InChIInChI=1S/C26H34N8O2/c1-2-36-14-13-32-9-11-33(12-10-32)20-5-6-22(27-17-20)30-25-28-16-19-15-21-24(35)29-18-26(7-3-4-8-26)34(21)23(19)31-25/h5-6,15-17H,2-4,7-14,18H2,1H3,(H,29,35)(H,27,28,30,31)
InChIKeyGLRKPAPXDMFPQG-UHFFFAOYSA-N
XLogP2.74
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-(2-ethoxyethyl)piperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one?
The IUPAC name of 4-[[5-[4-(2-ethoxyethyl)piperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one (CID 86302986) is 4-[[5-[4-(2-ethoxyethyl)piperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one.
What is the SMILES notation for 4-[[5-[4-(2-ethoxyethyl)piperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one?
The canonical SMILES for 4-[[5-[4-(2-ethoxyethyl)piperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one is CCOCCN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCC3)CNC5=O)nc2)CC1.
What is the InChIKey of 4-[[5-[4-(2-ethoxyethyl)piperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one?
The InChIKey is GLRKPAPXDMFPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N8O2/c1-2-36-14-13-32-9-11-33(12-10-32)20-5-6-22(27-17-20)30-25-28-16-19-15-21-24(35)29-18-26(7-3-4-8-26)34(21)23(19)31-25/h5-6,15-17H,2-4,7-14,18H2,1H3,(H,29,35)(H,27,28,30,31).
What are the key properties of 4-[[5-[4-(2-ethoxyethyl)piperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one?
4-[[5-[4-(2-ethoxyethyl)piperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one has a molecular weight of 490.61 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-(2-ethoxyethyl)piperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one is sourced from PubChem (CID 86302986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).