4-[[2-[(3-methyl-2H-indazol-6-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]methyl]-1-(1-methyl-3H-isoindol-5-yl)piperazin-2-one

C29H28N8O — CID 149288722

IUPAC4-[[2-[(3-methyl-2H-indazol-6-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]methyl]-1-(1-methyl-3H-isoindol-5-yl)piperazin-2-one
SMILESCC1=NCc2cc(N3CCN(Cc4cccc5nc(Cc6ccc7c(C)[nH]nc7c6)nn45)CC3=O)ccc21
InChIInChI=1S/C29H28N8O/c1-18-24-9-7-22(14-21(24)15-30-18)36-11-10-35(17-29(36)38)16-23-4-3-5-28-31-27(34-37(23)28)13-20-6-8-25-19(2)32-33-26(25)12-20/h3-9,12,14H,10-11,13,15-17H2,1-2H3,(H,32,33)
InChIKeyXUKLWDJWMBVPQG-UHFFFAOYSA-N
MW504.60 g/mol
LogP3.68
Rot. Bonds5

About 4-[[2-[(3-methyl-2H-indazol-6-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]methyl]-1-(1-methyl-3H-isoindol-5-yl)piperazin-2-one

4-[[2-[(3-methyl-2H-indazol-6-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]methyl]-1-(1-methyl-3H-isoindol-5-yl)piperazin-2-one (PubChem CID 149288722) has the molecular formula C29H28N8O and a molecular weight of 504.60 g/mol. Its IUPAC name is 4-[[2-[(3-methyl-2H-indazol-6-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]methyl]-1-(1-methyl-3H-isoindol-5-yl)piperazin-2-one.

Molecular Properties

Compound Name4-[[2-[(3-methyl-2H-indazol-6-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]methyl]-1-(1-methyl-3H-isoindol-5-yl)piperazin-2-one
PubChem CID149288722
Molecular FormulaC29H28N8O
Molecular Weight504.60 g/mol
Exact Mass504.24
IUPAC Name4-[[2-[(3-methyl-2H-indazol-6-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]methyl]-1-(1-methyl-3H-isoindol-5-yl)piperazin-2-one
SMILESCC1=NCc2cc(N3CCN(Cc4cccc5nc(Cc6ccc7c(C)[nH]nc7c6)nn45)CC3=O)ccc21
InChIInChI=1S/C29H28N8O/c1-18-24-9-7-22(14-21(24)15-30-18)36-11-10-35(17-29(36)38)16-23-4-3-5-28-31-27(34-37(23)28)13-20-6-8-25-19(2)32-33-26(25)12-20/h3-9,12,14H,10-11,13,15-17H2,1-2H3,(H,32,33)
InChIKeyXUKLWDJWMBVPQG-UHFFFAOYSA-N
XLogP3.68
TPSA94.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.60
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[2-[(3-methyl-2H-indazol-6-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]methyl]-1-(1-methyl-3H-isoindol-5-yl)piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3-methyl-2H-indazol-6-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]methyl]-1-(1-methyl-3H-isoindol-5-yl)piperazin-2-one?
The IUPAC name of 4-[[2-[(3-methyl-2H-indazol-6-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]methyl]-1-(1-methyl-3H-isoindol-5-yl)piperazin-2-one (CID 149288722) is 4-[[2-[(3-methyl-2H-indazol-6-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]methyl]-1-(1-methyl-3H-isoindol-5-yl)piperazin-2-one.
What is the SMILES notation for 4-[[2-[(3-methyl-2H-indazol-6-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]methyl]-1-(1-methyl-3H-isoindol-5-yl)piperazin-2-one?
The canonical SMILES for 4-[[2-[(3-methyl-2H-indazol-6-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]methyl]-1-(1-methyl-3H-isoindol-5-yl)piperazin-2-one is CC1=NCc2cc(N3CCN(Cc4cccc5nc(Cc6ccc7c(C)[nH]nc7c6)nn45)CC3=O)ccc21.
What is the InChIKey of 4-[[2-[(3-methyl-2H-indazol-6-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]methyl]-1-(1-methyl-3H-isoindol-5-yl)piperazin-2-one?
The InChIKey is XUKLWDJWMBVPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N8O/c1-18-24-9-7-22(14-21(24)15-30-18)36-11-10-35(17-29(36)38)16-23-4-3-5-28-31-27(34-37(23)28)13-20-6-8-25-19(2)32-33-26(25)12-20/h3-9,12,14H,10-11,13,15-17H2,1-2H3,(H,32,33).
What are the key properties of 4-[[2-[(3-methyl-2H-indazol-6-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]methyl]-1-(1-methyl-3H-isoindol-5-yl)piperazin-2-one?
4-[[2-[(3-methyl-2H-indazol-6-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]methyl]-1-(1-methyl-3H-isoindol-5-yl)piperazin-2-one has a molecular weight of 504.60 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3-methyl-2H-indazol-6-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]methyl]-1-(1-methyl-3H-isoindol-5-yl)piperazin-2-one is sourced from PubChem (CID 149288722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).