(3S)-2-acetyl-8-[(3-cyclopropylimidazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C18H26N4O3 — CID 97144552

About (3S)-2-acetyl-8-[(3-cyclopropylimidazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

(3S)-2-acetyl-8-[(3-cyclopropylimidazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 97144552) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is (3S)-2-acetyl-8-[(3-cyclopropylimidazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-2-acetyl-8-[(3-cyclopropylimidazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• PubChem CID: 97144552
• Molecular Formula: C18H26N4O3
• Molecular Weight: 346.43 g/mol
• Exact Mass: 346.20
• IUPAC Name: (3S)-2-acetyl-8-[(3-cyclopropylimidazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• SMILES: CC(=O)N1CC2(CCN(Cc3cncn3C3CC3)CC2)C[C@H]1C(=O)O
• InChI: InChI=1S/C18H26N4O3/c1-13(23)21-11-18(8-16(21)17(24)25)4-6-20(7-5-18)10-15-9-19-12-22(15)14-2-3-14/h9,12,14,16H,2-8,10-11H2,1H3,(H,24,25)/t16-/m0/s1
• InChIKey: ZVRPQFXOBGCYSU-INIZCTEOSA-N
• XLogP: 1.51
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.43
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-2-acetyl-8-[(3-cyclopropylimidazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The IUPAC name of (3S)-2-acetyl-8-[(3-cyclopropylimidazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 97144552) is (3S)-2-acetyl-8-[(3-cyclopropylimidazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

What is the SMILES notation for (3S)-2-acetyl-8-[(3-cyclopropylimidazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The canonical SMILES for (3S)-2-acetyl-8-[(3-cyclopropylimidazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CC(=O)N1CC2(CCN(Cc3cncn3C3CC3)CC2)C[C@H]1C(=O)O.

What is the InChIKey of (3S)-2-acetyl-8-[(3-cyclopropylimidazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The InChIKey is ZVRPQFXOBGCYSU-INIZCTEOSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-13(23)21-11-18(8-16(21)17(24)25)4-6-20(7-5-18)10-15-9-19-12-22(15)14-2-3-14/h9,12,14,16H,2-8,10-11H2,1H3,(H,24,25)/t16-/m0/s1.

What are the key properties of (3S)-2-acetyl-8-[(3-cyclopropylimidazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

(3S)-2-acetyl-8-[(3-cyclopropylimidazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 346.43 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-acetyl-8-[(3-cyclopropylimidazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 97144552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).