5-[1-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-6-methylpyrazine-2-carboxylic acid

C33H44N4O4 — CID 134296768

About 5-[1-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-6-methylpyrazine-2-carboxylic acid

5-[1-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-6-methylpyrazine-2-carboxylic acid (PubChem CID 134296768) has the molecular formula C33H44N4O4 and a molecular weight of 560.74 g/mol. Its IUPAC name is 5-[1-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-6-methylpyrazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[1-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-6-methylpyrazine-2-carboxylic acid
• PubChem CID: 134296768
• Molecular Formula: C33H44N4O4
• Molecular Weight: 560.74 g/mol
• Exact Mass: 560.34
• IUPAC Name: 5-[1-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-6-methylpyrazine-2-carboxylic acid
• SMILES: Cc1nc(C(=O)O)cnc1C1CCN(C(=O)c2cc3nc(C4CCC(C)(C)CC4)cc(C(C)(C)C)c3o2)C(C)(C)C1
• InChI: InChI=1S/C33H44N4O4/c1-19-27(34-18-25(35-19)30(39)40)21-11-14-37(33(7,8)17-21)29(38)26-16-24-28(41-26)22(31(2,3)4)15-23(36-24)20-9-12-32(5,6)13-10-20/h15-16,18,20-21H,9-14,17H2,1-8H3,(H,39,40)
• InChIKey: NEEOIIMTADLSQI-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 109.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.74
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[1-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-6-methylpyrazine-2-carboxylic acid?

The IUPAC name of 5-[1-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-6-methylpyrazine-2-carboxylic acid (CID 134296768) is 5-[1-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-6-methylpyrazine-2-carboxylic acid.

What is the SMILES notation for 5-[1-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-6-methylpyrazine-2-carboxylic acid?

The canonical SMILES for 5-[1-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-6-methylpyrazine-2-carboxylic acid is Cc1nc(C(=O)O)cnc1C1CCN(C(=O)c2cc3nc(C4CCC(C)(C)CC4)cc(C(C)(C)C)c3o2)C(C)(C)C1.

What is the InChIKey of 5-[1-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-6-methylpyrazine-2-carboxylic acid?

The InChIKey is NEEOIIMTADLSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4O4/c1-19-27(34-18-25(35-19)30(39)40)21-11-14-37(33(7,8)17-21)29(38)26-16-24-28(41-26)22(31(2,3)4)15-23(36-24)20-9-12-32(5,6)13-10-20/h15-16,18,20-21H,9-14,17H2,1-8H3,(H,39,40).

What are the key properties of 5-[1-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-6-methylpyrazine-2-carboxylic acid?

5-[1-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-6-methylpyrazine-2-carboxylic acid has a molecular weight of 560.74 g/mol, XLogP of 7.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-6-methylpyrazine-2-carboxylic acid is sourced from PubChem (CID 134296768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).