3,3-dimethyl-6-[[5-(oxan-4-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2H-isoindol-1-one

C22H25N5O2 — CID 46184714

IUPAC3,3-dimethyl-6-[[5-(oxan-4-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2H-isoindol-1-one
SMILESCC1(C)NC(=O)c2cc(Nc3nc4cccc(CC5CCOCC5)n4n3)ccc21
InChIInChI=1S/C22H25N5O2/c1-22(2)18-7-6-15(13-17(18)20(28)25-22)23-21-24-19-5-3-4-16(27(19)26-21)12-14-8-10-29-11-9-14/h3-7,13-14H,8-12H2,1-2H3,(H,23,26)(H,25,28)
InChIKeyLSPSLVGKIQYYCL-UHFFFAOYSA-N
MW391.48 g/mol
LogP3.42
Rot. Bonds4

About 3,3-dimethyl-6-[[5-(oxan-4-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2H-isoindol-1-one

3,3-dimethyl-6-[[5-(oxan-4-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2H-isoindol-1-one (PubChem CID 46184714) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 3,3-dimethyl-6-[[5-(oxan-4-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2H-isoindol-1-one.

Molecular Properties

Compound Name3,3-dimethyl-6-[[5-(oxan-4-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2H-isoindol-1-one
PubChem CID46184714
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name3,3-dimethyl-6-[[5-(oxan-4-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2H-isoindol-1-one
SMILESCC1(C)NC(=O)c2cc(Nc3nc4cccc(CC5CCOCC5)n4n3)ccc21
InChIInChI=1S/C22H25N5O2/c1-22(2)18-7-6-15(13-17(18)20(28)25-22)23-21-24-19-5-3-4-16(27(19)26-21)12-14-8-10-29-11-9-14/h3-7,13-14H,8-12H2,1-2H3,(H,23,26)(H,25,28)
InChIKeyLSPSLVGKIQYYCL-UHFFFAOYSA-N
XLogP3.42
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6-[[5-(oxan-4-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2H-isoindol-1-one?
The IUPAC name of 3,3-dimethyl-6-[[5-(oxan-4-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2H-isoindol-1-one (CID 46184714) is 3,3-dimethyl-6-[[5-(oxan-4-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2H-isoindol-1-one.
What is the SMILES notation for 3,3-dimethyl-6-[[5-(oxan-4-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2H-isoindol-1-one?
The canonical SMILES for 3,3-dimethyl-6-[[5-(oxan-4-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2H-isoindol-1-one is CC1(C)NC(=O)c2cc(Nc3nc4cccc(CC5CCOCC5)n4n3)ccc21.
What is the InChIKey of 3,3-dimethyl-6-[[5-(oxan-4-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2H-isoindol-1-one?
The InChIKey is LSPSLVGKIQYYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-22(2)18-7-6-15(13-17(18)20(28)25-22)23-21-24-19-5-3-4-16(27(19)26-21)12-14-8-10-29-11-9-14/h3-7,13-14H,8-12H2,1-2H3,(H,23,26)(H,25,28).
What are the key properties of 3,3-dimethyl-6-[[5-(oxan-4-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2H-isoindol-1-one?
3,3-dimethyl-6-[[5-(oxan-4-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2H-isoindol-1-one has a molecular weight of 391.48 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-[[5-(oxan-4-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2H-isoindol-1-one is sourced from PubChem (CID 46184714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).