4-aminocyclohexane-1,3-dione;6-amino-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide;6-aminopyridine-2-carboxylic acid

C23H27N7O7 — CID 158886613

IUPAC4-aminocyclohexane-1,3-dione;6-amino-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide;6-aminopyridine-2-carboxylic acid
SMILESNC1CCC(=O)CC1=O.Nc1cccc(C(=O)NC2CCC(=O)NC2=O)n1.Nc1cccc(C(=O)O)n1
InChIInChI=1S/C11H12N4O3.C6H6N2O2.C6H9NO2/c12-8-3-1-2-6(13-8)10(17)14-7-4-5-9(16)15-11(7)18;7-5-3-1-2-4(8-5)6(9)10;7-5-2-1-4(8)3-6(5)9/h1-3,7H,4-5H2,(H2,12,13)(H,14,17)(H,15,16,18);1-3H,(H2,7,8)(H,9,10);5H,1-3,7H2
InChIKeyJDSCNQLPVYNLHW-UHFFFAOYSA-N
MW513.51 g/mol
LogP-0.80
Rot. Bonds3

About 4-aminocyclohexane-1,3-dione;6-amino-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide;6-aminopyridine-2-carboxylic acid

4-aminocyclohexane-1,3-dione;6-amino-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide;6-aminopyridine-2-carboxylic acid (PubChem CID 158886613) has the molecular formula C23H27N7O7 and a molecular weight of 513.51 g/mol. Its IUPAC name is 4-aminocyclohexane-1,3-dione;6-amino-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide;6-aminopyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-aminocyclohexane-1,3-dione;6-amino-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide;6-aminopyridine-2-carboxylic acid
PubChem CID158886613
Molecular FormulaC23H27N7O7
Molecular Weight513.51 g/mol
Exact Mass513.20
IUPAC Name4-aminocyclohexane-1,3-dione;6-amino-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide;6-aminopyridine-2-carboxylic acid
SMILESNC1CCC(=O)CC1=O.Nc1cccc(C(=O)NC2CCC(=O)NC2=O)n1.Nc1cccc(C(=O)O)n1
InChIInChI=1S/C11H12N4O3.C6H6N2O2.C6H9NO2/c12-8-3-1-2-6(13-8)10(17)14-7-4-5-9(16)15-11(7)18;7-5-3-1-2-4(8-5)6(9)10;7-5-2-1-4(8)3-6(5)9/h1-3,7H,4-5H2,(H2,12,13)(H,14,17)(H,15,16,18);1-3H,(H2,7,8)(H,9,10);5H,1-3,7H2
InChIKeyJDSCNQLPVYNLHW-UHFFFAOYSA-N
XLogP-0.80
TPSA250.55 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500513.51
LogP ≤ 5-0.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-aminocyclohexane-1,3-dione;6-amino-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide;6-aminopyridine-2-carboxylic acid?
The IUPAC name of 4-aminocyclohexane-1,3-dione;6-amino-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide;6-aminopyridine-2-carboxylic acid (CID 158886613) is 4-aminocyclohexane-1,3-dione;6-amino-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide;6-aminopyridine-2-carboxylic acid.
What is the SMILES notation for 4-aminocyclohexane-1,3-dione;6-amino-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide;6-aminopyridine-2-carboxylic acid?
The canonical SMILES for 4-aminocyclohexane-1,3-dione;6-amino-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide;6-aminopyridine-2-carboxylic acid is NC1CCC(=O)CC1=O.Nc1cccc(C(=O)NC2CCC(=O)NC2=O)n1.Nc1cccc(C(=O)O)n1.
What is the InChIKey of 4-aminocyclohexane-1,3-dione;6-amino-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide;6-aminopyridine-2-carboxylic acid?
The InChIKey is JDSCNQLPVYNLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3.C6H6N2O2.C6H9NO2/c12-8-3-1-2-6(13-8)10(17)14-7-4-5-9(16)15-11(7)18;7-5-3-1-2-4(8-5)6(9)10;7-5-2-1-4(8)3-6(5)9/h1-3,7H,4-5H2,(H2,12,13)(H,14,17)(H,15,16,18);1-3H,(H2,7,8)(H,9,10);5H,1-3,7H2.
What are the key properties of 4-aminocyclohexane-1,3-dione;6-amino-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide;6-aminopyridine-2-carboxylic acid?
4-aminocyclohexane-1,3-dione;6-amino-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide;6-aminopyridine-2-carboxylic acid has a molecular weight of 513.51 g/mol, XLogP of -0.80, 3 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminocyclohexane-1,3-dione;6-amino-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide;6-aminopyridine-2-carboxylic acid is sourced from PubChem (CID 158886613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).