5-[2-(aminomethyl)-3-methylbutanoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid

C13H20N4O3 — CID 79343788

IUPAC5-[2-(aminomethyl)-3-methylbutanoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCC(C)C(CN)C(=O)N1Cc2[nH]cnc2CC1C(=O)O
InChIInChI=1S/C13H20N4O3/c1-7(2)8(4-14)12(18)17-5-10-9(15-6-16-10)3-11(17)13(19)20/h6-8,11H,3-5,14H2,1-2H3,(H,15,16)(H,19,20)
InChIKeyNFROCNIQOAWIRQ-UHFFFAOYSA-N
MW280.33 g/mol
LogP-0.02
Rot. Bonds4

About 5-[2-(aminomethyl)-3-methylbutanoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid

5-[2-(aminomethyl)-3-methylbutanoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 79343788) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 5-[2-(aminomethyl)-3-methylbutanoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name5-[2-(aminomethyl)-3-methylbutanoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
PubChem CID79343788
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name5-[2-(aminomethyl)-3-methylbutanoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCC(C)C(CN)C(=O)N1Cc2[nH]cnc2CC1C(=O)O
InChIInChI=1S/C13H20N4O3/c1-7(2)8(4-14)12(18)17-5-10-9(15-6-16-10)3-11(17)13(19)20/h6-8,11H,3-5,14H2,1-2H3,(H,15,16)(H,19,20)
InChIKeyNFROCNIQOAWIRQ-UHFFFAOYSA-N
XLogP-0.02
TPSA112.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(aminomethyl)-3-methylbutanoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
The IUPAC name of 5-[2-(aminomethyl)-3-methylbutanoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid (CID 79343788) is 5-[2-(aminomethyl)-3-methylbutanoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid.
What is the SMILES notation for 5-[2-(aminomethyl)-3-methylbutanoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
The canonical SMILES for 5-[2-(aminomethyl)-3-methylbutanoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid is CC(C)C(CN)C(=O)N1Cc2[nH]cnc2CC1C(=O)O.
What is the InChIKey of 5-[2-(aminomethyl)-3-methylbutanoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
The InChIKey is NFROCNIQOAWIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-7(2)8(4-14)12(18)17-5-10-9(15-6-16-10)3-11(17)13(19)20/h6-8,11H,3-5,14H2,1-2H3,(H,15,16)(H,19,20).
What are the key properties of 5-[2-(aminomethyl)-3-methylbutanoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
5-[2-(aminomethyl)-3-methylbutanoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 280.33 g/mol, XLogP of -0.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(aminomethyl)-3-methylbutanoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 79343788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).