3,3-dimethyl-6-[[5-(oxane-4-carbonyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-oxoindole-1-carboxylic acid

C23H23N5O5 — CID 68586584

IUPAC3,3-dimethyl-6-[[5-(oxane-4-carbonyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-oxoindole-1-carboxylic acid
SMILESCC1(C)C(=O)N(C(=O)O)c2cc(Nc3nc4cccc(C(=O)C5CCOCC5)n4n3)ccc21
InChIInChI=1S/C23H23N5O5/c1-23(2)15-7-6-14(12-17(15)27(20(23)30)22(31)32)24-21-25-18-5-3-4-16(28(18)26-21)19(29)13-8-10-33-11-9-13/h3-7,12-13H,8-11H2,1-2H3,(H,24,26)(H,31,32)
InChIKeyDRTVKRJHGCJDAP-UHFFFAOYSA-N
MW449.47 g/mol
LogP3.38
Rot. Bonds4

About 3,3-dimethyl-6-[[5-(oxane-4-carbonyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-oxoindole-1-carboxylic acid

3,3-dimethyl-6-[[5-(oxane-4-carbonyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-oxoindole-1-carboxylic acid (PubChem CID 68586584) has the molecular formula C23H23N5O5 and a molecular weight of 449.47 g/mol. Its IUPAC name is 3,3-dimethyl-6-[[5-(oxane-4-carbonyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-oxoindole-1-carboxylic acid.

Molecular Properties

Compound Name3,3-dimethyl-6-[[5-(oxane-4-carbonyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-oxoindole-1-carboxylic acid
PubChem CID68586584
Molecular FormulaC23H23N5O5
Molecular Weight449.47 g/mol
Exact Mass449.17
IUPAC Name3,3-dimethyl-6-[[5-(oxane-4-carbonyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-oxoindole-1-carboxylic acid
SMILESCC1(C)C(=O)N(C(=O)O)c2cc(Nc3nc4cccc(C(=O)C5CCOCC5)n4n3)ccc21
InChIInChI=1S/C23H23N5O5/c1-23(2)15-7-6-14(12-17(15)27(20(23)30)22(31)32)24-21-25-18-5-3-4-16(28(18)26-21)19(29)13-8-10-33-11-9-13/h3-7,12-13H,8-11H2,1-2H3,(H,24,26)(H,31,32)
InChIKeyDRTVKRJHGCJDAP-UHFFFAOYSA-N
XLogP3.38
TPSA126.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6-[[5-(oxane-4-carbonyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-oxoindole-1-carboxylic acid?
The IUPAC name of 3,3-dimethyl-6-[[5-(oxane-4-carbonyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-oxoindole-1-carboxylic acid (CID 68586584) is 3,3-dimethyl-6-[[5-(oxane-4-carbonyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-oxoindole-1-carboxylic acid.
What is the SMILES notation for 3,3-dimethyl-6-[[5-(oxane-4-carbonyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-oxoindole-1-carboxylic acid?
The canonical SMILES for 3,3-dimethyl-6-[[5-(oxane-4-carbonyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-oxoindole-1-carboxylic acid is CC1(C)C(=O)N(C(=O)O)c2cc(Nc3nc4cccc(C(=O)C5CCOCC5)n4n3)ccc21.
What is the InChIKey of 3,3-dimethyl-6-[[5-(oxane-4-carbonyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-oxoindole-1-carboxylic acid?
The InChIKey is DRTVKRJHGCJDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O5/c1-23(2)15-7-6-14(12-17(15)27(20(23)30)22(31)32)24-21-25-18-5-3-4-16(28(18)26-21)19(29)13-8-10-33-11-9-13/h3-7,12-13H,8-11H2,1-2H3,(H,24,26)(H,31,32).
What are the key properties of 3,3-dimethyl-6-[[5-(oxane-4-carbonyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-oxoindole-1-carboxylic acid?
3,3-dimethyl-6-[[5-(oxane-4-carbonyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-oxoindole-1-carboxylic acid has a molecular weight of 449.47 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-[[5-(oxane-4-carbonyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-oxoindole-1-carboxylic acid is sourced from PubChem (CID 68586584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).