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

C18H28N4O3 — CID 72934286

IUPAC2-acetyl-8-[3-(2-methylimidazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCC(=O)N1CC2(CCN(CCCn3ccnc3C)CC2)CC1C(=O)O
InChIInChI=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)
InChIKeyFJHGUZRKUPEJPD-UHFFFAOYSA-N
MW348.45 g/mol
LogP1.37
Rot. Bonds5

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

2-acetyl-8-[3-(2-methylimidazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 72934286) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-acetyl-8-[3-(2-methylimidazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name2-acetyl-8-[3-(2-methylimidazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID72934286
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name2-acetyl-8-[3-(2-methylimidazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCC(=O)N1CC2(CCN(CCCn3ccnc3C)CC2)CC1C(=O)O
InChIInChI=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)
InChIKeyFJHGUZRKUPEJPD-UHFFFAOYSA-N
XLogP1.37
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-8-[3-(2-methylimidazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 2-acetyl-8-[3-(2-methylimidazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 72934286) is 2-acetyl-8-[3-(2-methylimidazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 2-acetyl-8-[3-(2-methylimidazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 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)CC1C(=O)O.
What is the InChIKey of 2-acetyl-8-[3-(2-methylimidazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is FJHGUZRKUPEJPD-UHFFFAOYSA-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).
What are the key properties of 2-acetyl-8-[3-(2-methylimidazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
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 2-acetyl-8-[3-(2-methylimidazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 72934286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).