(3R)-2-acetyl-8-[3-(2-methylimidazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C18H28N4O3 — CID 97153585

About (3R)-2-acetyl-8-[3-(2-methylimidazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

(3R)-2-acetyl-8-[3-(2-methylimidazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 97153585) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is (3R)-2-acetyl-8-[3-(2-methylimidazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-2-acetyl-8-[3-(2-methylimidazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• PubChem CID: 97153585
• Molecular Formula: C18H28N4O3
• Molecular Weight: 348.45 g/mol
• Exact Mass: 348.22
• IUPAC Name: (3R)-2-acetyl-8-[3-(2-methylimidazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• SMILES: CC(=O)N1CC2(CCN(CCCn3ccnc3C)CC2)C[C@@H]1C(=O)O
• InChI: InChI=1S/C18H28N4O3/c1-14-19-6-11-21(14)8-3-7-20-9-4-18(5-10-20)12-16(17(24)25)22(13-18)15(2)23/h6,11,16H,3-5,7-10,12-13H2,1-2H3,(H,24,25)/t16-/m1/s1
• InChIKey: FJHGUZRKUPEJPD-MRXNPFEDSA-N
• XLogP: 1.37
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.45
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-2-acetyl-8-[3-(2-methylimidazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The IUPAC name of (3R)-2-acetyl-8-[3-(2-methylimidazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 97153585) is (3R)-2-acetyl-8-[3-(2-methylimidazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

What is the SMILES notation for (3R)-2-acetyl-8-[3-(2-methylimidazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The canonical SMILES for (3R)-2-acetyl-8-[3-(2-methylimidazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CC(=O)N1CC2(CCN(CCCn3ccnc3C)CC2)C[C@@H]1C(=O)O.

What is the InChIKey of (3R)-2-acetyl-8-[3-(2-methylimidazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The InChIKey is FJHGUZRKUPEJPD-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-14-19-6-11-21(14)8-3-7-20-9-4-18(5-10-20)12-16(17(24)25)22(13-18)15(2)23/h6,11,16H,3-5,7-10,12-13H2,1-2H3,(H,24,25)/t16-/m1/s1.

What are the key properties of (3R)-2-acetyl-8-[3-(2-methylimidazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

(3R)-2-acetyl-8-[3-(2-methylimidazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 348.45 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-2-acetyl-8-[3-(2-methylimidazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 97153585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).