4-[[5-[4-(2-hydroxy-2-methylpropyl)-3-methylpiperazin-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

C28H38N8O2 — CID 86279822

IUPAC4-[[5-[4-(2-hydroxy-2-methylpropyl)-3-methylpiperazin-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
SMILESCC1CN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CCN1CC(C)(C)O
InChIInChI=1S/C28H38N8O2/c1-19-16-34(11-12-35(19)18-27(2,3)38)21-7-8-23(29-15-21)32-26-30-14-20-13-22-25(37)31-17-28(9-5-4-6-10-28)36(22)24(20)33-26/h7-8,13-15,19,38H,4-6,9-12,16-18H2,1-3H3,(H,31,37)(H,29,30,32,33)
InChIKeyKOOSKJVCROTXBQ-UHFFFAOYSA-N
MW518.67 g/mol
LogP3.25
Rot. Bonds5

About 4-[[5-[4-(2-hydroxy-2-methylpropyl)-3-methylpiperazin-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-[4-(2-hydroxy-2-methylpropyl)-3-methylpiperazin-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 86279822) has the molecular formula C28H38N8O2 and a molecular weight of 518.67 g/mol. Its IUPAC name is 4-[[5-[4-(2-hydroxy-2-methylpropyl)-3-methylpiperazin-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-[4-(2-hydroxy-2-methylpropyl)-3-methylpiperazin-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 CID86279822
Molecular FormulaC28H38N8O2
Molecular Weight518.67 g/mol
Exact Mass518.31
IUPAC Name4-[[5-[4-(2-hydroxy-2-methylpropyl)-3-methylpiperazin-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
SMILESCC1CN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CCN1CC(C)(C)O
InChIInChI=1S/C28H38N8O2/c1-19-16-34(11-12-35(19)18-27(2,3)38)21-7-8-23(29-15-21)32-26-30-14-20-13-22-25(37)31-17-28(9-5-4-6-10-28)36(22)24(20)33-26/h7-8,13-15,19,38H,4-6,9-12,16-18H2,1-3H3,(H,31,37)(H,29,30,32,33)
InChIKeyKOOSKJVCROTXBQ-UHFFFAOYSA-N
XLogP3.25
TPSA111.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.67
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[5-[4-(2-hydroxy-2-methylpropyl)-3-methylpiperazin-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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-(2-hydroxy-2-methylpropyl)-3-methylpiperazin-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-[4-(2-hydroxy-2-methylpropyl)-3-methylpiperazin-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 86279822) is 4-[[5-[4-(2-hydroxy-2-methylpropyl)-3-methylpiperazin-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-[4-(2-hydroxy-2-methylpropyl)-3-methylpiperazin-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-[4-(2-hydroxy-2-methylpropyl)-3-methylpiperazin-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 CC1CN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CCN1CC(C)(C)O.
What is the InChIKey of 4-[[5-[4-(2-hydroxy-2-methylpropyl)-3-methylpiperazin-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 KOOSKJVCROTXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N8O2/c1-19-16-34(11-12-35(19)18-27(2,3)38)21-7-8-23(29-15-21)32-26-30-14-20-13-22-25(37)31-17-28(9-5-4-6-10-28)36(22)24(20)33-26/h7-8,13-15,19,38H,4-6,9-12,16-18H2,1-3H3,(H,31,37)(H,29,30,32,33).
What are the key properties of 4-[[5-[4-(2-hydroxy-2-methylpropyl)-3-methylpiperazin-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-[4-(2-hydroxy-2-methylpropyl)-3-methylpiperazin-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 518.67 g/mol, XLogP of 3.25, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-(2-hydroxy-2-methylpropyl)-3-methylpiperazin-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 86279822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).