4-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylic acid

C35H51N3O5 — CID 122573810

About 4-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylic acid

4-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 122573810) has the molecular formula C35H51N3O5 and a molecular weight of 593.81 g/mol. Its IUPAC name is 4-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylic acid
• PubChem CID: 122573810
• Molecular Formula: C35H51N3O5
• Molecular Weight: 593.81 g/mol
• Exact Mass: 593.38
• IUPAC Name: 4-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylic acid
• SMILES: CC1(C)CCC(c2cc(C(C)(C)C)c3oc(C(=O)N4CCN(C(=O)C5CCC(C)(C(=O)O)CC5)CC4(C)C)cc3n2)CC1
• InChI: InChI=1S/C35H51N3O5/c1-32(2,3)24-19-25(22-9-13-33(4,5)14-10-22)36-26-20-27(43-28(24)26)30(40)38-18-17-37(21-34(38,6)7)29(39)23-11-15-35(8,16-12-23)31(41)42/h19-20,22-23H,9-18,21H2,1-8H3,(H,41,42)
• InChIKey: JSYTZEFWJSXJNK-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 103.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.81
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylic acid (CID 122573810) is 4-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylic acid is CC1(C)CCC(c2cc(C(C)(C)C)c3oc(C(=O)N4CCN(C(=O)C5CCC(C)(C(=O)O)CC5)CC4(C)C)cc3n2)CC1.

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

The InChIKey is JSYTZEFWJSXJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51N3O5/c1-32(2,3)24-19-25(22-9-13-33(4,5)14-10-22)36-26-20-27(43-28(24)26)30(40)38-18-17-37(21-34(38,6)7)29(39)23-11-15-35(8,16-12-23)31(41)42/h19-20,22-23H,9-18,21H2,1-8H3,(H,41,42).

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

4-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 593.81 g/mol, XLogP of 7.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 122573810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).