4-[4-(7-tert-butyl-5-spiro[3.3]heptan-2-ylfuro[3,2-b]pyridine-2-carbonyl)-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylic acid

C34H47N3O5 — CID 122573808

About 4-[4-(7-tert-butyl-5-spiro[3.3]heptan-2-ylfuro[3,2-b]pyridine-2-carbonyl)-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylic acid

4-[4-(7-tert-butyl-5-spiro[3.3]heptan-2-ylfuro[3,2-b]pyridine-2-carbonyl)-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 122573808) has the molecular formula C34H47N3O5 and a molecular weight of 577.77 g/mol. Its IUPAC name is 4-[4-(7-tert-butyl-5-spiro[3.3]heptan-2-ylfuro[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-spiro[3.3]heptan-2-ylfuro[3,2-b]pyridine-2-carbonyl)-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylic acid
• PubChem CID: 122573808
• Molecular Formula: C34H47N3O5
• Molecular Weight: 577.77 g/mol
• Exact Mass: 577.35
• IUPAC Name: 4-[4-(7-tert-butyl-5-spiro[3.3]heptan-2-ylfuro[3,2-b]pyridine-2-carbonyl)-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylic acid
• SMILES: CC1(C(=O)O)CCC(C(=O)N2CCN(C(=O)c3cc4nc(C5CC6(CCC6)C5)cc(C(C)(C)C)c4o3)C(C)(C)C2)CC1
• InChI: InChI=1S/C34H47N3O5/c1-31(2,3)23-16-24(22-18-34(19-22)10-7-11-34)35-25-17-26(42-27(23)25)29(39)37-15-14-36(20-32(37,4)5)28(38)21-8-12-33(6,13-9-21)30(40)41/h16-17,21-22H,7-15,18-20H2,1-6H3,(H,40,41)
• InChIKey: MPKOVORGEDFQAN-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 103.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.77
LogP ≤ 5	6.52
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-spiro[3.3]heptan-2-ylfuro[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-spiro[3.3]heptan-2-ylfuro[3,2-b]pyridine-2-carbonyl)-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylic acid (CID 122573808) is 4-[4-(7-tert-butyl-5-spiro[3.3]heptan-2-ylfuro[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-spiro[3.3]heptan-2-ylfuro[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-spiro[3.3]heptan-2-ylfuro[3,2-b]pyridine-2-carbonyl)-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylic acid is CC1(C(=O)O)CCC(C(=O)N2CCN(C(=O)c3cc4nc(C5CC6(CCC6)C5)cc(C(C)(C)C)c4o3)C(C)(C)C2)CC1.

What is the InChIKey of 4-[4-(7-tert-butyl-5-spiro[3.3]heptan-2-ylfuro[3,2-b]pyridine-2-carbonyl)-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylic acid?

The InChIKey is MPKOVORGEDFQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N3O5/c1-31(2,3)23-16-24(22-18-34(19-22)10-7-11-34)35-25-17-26(42-27(23)25)29(39)37-15-14-36(20-32(37,4)5)28(38)21-8-12-33(6,13-9-21)30(40)41/h16-17,21-22H,7-15,18-20H2,1-6H3,(H,40,41).

What are the key properties of 4-[4-(7-tert-butyl-5-spiro[3.3]heptan-2-ylfuro[3,2-b]pyridine-2-carbonyl)-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylic acid?

4-[4-(7-tert-butyl-5-spiro[3.3]heptan-2-ylfuro[3,2-b]pyridine-2-carbonyl)-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 577.77 g/mol, XLogP of 6.52, 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-spiro[3.3]heptan-2-ylfuro[3,2-b]pyridine-2-carbonyl)-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 122573808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).