4-[(1R)-1-[8-tert-butyl-3-oxo-2-(4-phenylpiperazin-1-yl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid

C36H50N4O3 — CID 71202047

About 4-[(1R)-1-[8-tert-butyl-3-oxo-2-(4-phenylpiperazin-1-yl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid

4-[(1R)-1-[8-tert-butyl-3-oxo-2-(4-phenylpiperazin-1-yl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid (PubChem CID 71202047) has the molecular formula C36H50N4O3 and a molecular weight of 586.82 g/mol. Its IUPAC name is 4-[(1R)-1-[8-tert-butyl-3-oxo-2-(4-phenylpiperazin-1-yl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1R)-1-[8-tert-butyl-3-oxo-2-(4-phenylpiperazin-1-yl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid
• PubChem CID: 71202047
• Molecular Formula: C36H50N4O3
• Molecular Weight: 586.82 g/mol
• Exact Mass: 586.39
• IUPAC Name: 4-[(1R)-1-[8-tert-butyl-3-oxo-2-(4-phenylpiperazin-1-yl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid
• SMILES: CC(C)(C)CC[C@H](c1ccc(C(=O)O)cc1)N1C(=O)C(N2CCN(c3ccccc3)CC2)=NC12CCC(C(C)(C)C)CC2
• InChI: InChI=1S/C36H50N4O3/c1-34(2,3)19-18-30(26-12-14-27(15-13-26)33(42)43)40-32(41)31(37-36(40)20-16-28(17-21-36)35(4,5)6)39-24-22-38(23-25-39)29-10-8-7-9-11-29/h7-15,28,30H,16-25H2,1-6H3,(H,42,43)/t28?,30-,36?/m1/s1
• InChIKey: SJJGPMTWIOLOPO-WQKNPXCJSA-N
• XLogP: 7.25
• TPSA: 76.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.82
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[8-tert-butyl-3-oxo-2-(4-phenylpiperazin-1-yl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid?

The IUPAC name of 4-[(1R)-1-[8-tert-butyl-3-oxo-2-(4-phenylpiperazin-1-yl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid (CID 71202047) is 4-[(1R)-1-[8-tert-butyl-3-oxo-2-(4-phenylpiperazin-1-yl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid.

What is the SMILES notation for 4-[(1R)-1-[8-tert-butyl-3-oxo-2-(4-phenylpiperazin-1-yl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid?

The canonical SMILES for 4-[(1R)-1-[8-tert-butyl-3-oxo-2-(4-phenylpiperazin-1-yl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid is CC(C)(C)CC[C@H](c1ccc(C(=O)O)cc1)N1C(=O)C(N2CCN(c3ccccc3)CC2)=NC12CCC(C(C)(C)C)CC2.

What is the InChIKey of 4-[(1R)-1-[8-tert-butyl-3-oxo-2-(4-phenylpiperazin-1-yl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid?

The InChIKey is SJJGPMTWIOLOPO-WQKNPXCJSA-N. The full InChI is InChI=1S/C36H50N4O3/c1-34(2,3)19-18-30(26-12-14-27(15-13-26)33(42)43)40-32(41)31(37-36(40)20-16-28(17-21-36)35(4,5)6)39-24-22-38(23-25-39)29-10-8-7-9-11-29/h7-15,28,30H,16-25H2,1-6H3,(H,42,43)/t28?,30-,36?/m1/s1.

What are the key properties of 4-[(1R)-1-[8-tert-butyl-3-oxo-2-(4-phenylpiperazin-1-yl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid?

4-[(1R)-1-[8-tert-butyl-3-oxo-2-(4-phenylpiperazin-1-yl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid has a molecular weight of 586.82 g/mol, XLogP of 7.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-[8-tert-butyl-3-oxo-2-(4-phenylpiperazin-1-yl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid is sourced from PubChem (CID 71202047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).