4-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]piperazine-1-carboxylic acid

C12H16N6O3 — CID 139369472

IUPAC4-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]piperazine-1-carboxylic acid
SMILESCc1nc2nonc2c(N)c1CN1CCN(C(=O)O)CC1
InChIInChI=1S/C12H16N6O3/c1-7-8(9(13)10-11(14-7)16-21-15-10)6-17-2-4-18(5-3-17)12(19)20/h2-6,13H2,1H3,(H,19,20)
InChIKeyVTVAFJYYTPJQAP-UHFFFAOYSA-N
MW292.30 g/mol
LogP0.30
Rot. Bonds2

About 4-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]piperazine-1-carboxylic acid

4-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]piperazine-1-carboxylic acid (PubChem CID 139369472) has the molecular formula C12H16N6O3 and a molecular weight of 292.30 g/mol. Its IUPAC name is 4-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]piperazine-1-carboxylic acid
PubChem CID139369472
Molecular FormulaC12H16N6O3
Molecular Weight292.30 g/mol
Exact Mass292.13
IUPAC Name4-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]piperazine-1-carboxylic acid
SMILESCc1nc2nonc2c(N)c1CN1CCN(C(=O)O)CC1
InChIInChI=1S/C12H16N6O3/c1-7-8(9(13)10-11(14-7)16-21-15-10)6-17-2-4-18(5-3-17)12(19)20/h2-6,13H2,1H3,(H,19,20)
InChIKeyVTVAFJYYTPJQAP-UHFFFAOYSA-N
XLogP0.30
TPSA121.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]piperazine-1-carboxylic acid (CID 139369472) is 4-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]piperazine-1-carboxylic acid is Cc1nc2nonc2c(N)c1CN1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]piperazine-1-carboxylic acid?
The InChIKey is VTVAFJYYTPJQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O3/c1-7-8(9(13)10-11(14-7)16-21-15-10)6-17-2-4-18(5-3-17)12(19)20/h2-6,13H2,1H3,(H,19,20).
What are the key properties of 4-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]piperazine-1-carboxylic acid?
4-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]piperazine-1-carboxylic acid has a molecular weight of 292.30 g/mol, XLogP of 0.30, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 139369472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).