8-[4-(2-methylimidazol-1-yl)butanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C17H26N4O3 — CID 72895151

IUPAC8-[4-(2-methylimidazol-1-yl)butanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCc1nccn1CCCC(=O)N1CCC2(CC1)CNC(C(=O)O)C2
InChIInChI=1S/C17H26N4O3/c1-13-18-6-10-20(13)7-2-3-15(22)21-8-4-17(5-9-21)11-14(16(23)24)19-12-17/h6,10,14,19H,2-5,7-9,11-12H2,1H3,(H,23,24)
InChIKeyYGDJPMSRIZKANJ-UHFFFAOYSA-N
MW334.42 g/mol
LogP1.03
Rot. Bonds5

About 8-[4-(2-methylimidazol-1-yl)butanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

8-[4-(2-methylimidazol-1-yl)butanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 72895151) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is 8-[4-(2-methylimidazol-1-yl)butanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name8-[4-(2-methylimidazol-1-yl)butanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID72895151
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Name8-[4-(2-methylimidazol-1-yl)butanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCc1nccn1CCCC(=O)N1CCC2(CC1)CNC(C(=O)O)C2
InChIInChI=1S/C17H26N4O3/c1-13-18-6-10-20(13)7-2-3-15(22)21-8-4-17(5-9-21)11-14(16(23)24)19-12-17/h6,10,14,19H,2-5,7-9,11-12H2,1H3,(H,23,24)
InChIKeyYGDJPMSRIZKANJ-UHFFFAOYSA-N
XLogP1.03
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(2-methylimidazol-1-yl)butanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 8-[4-(2-methylimidazol-1-yl)butanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 72895151) is 8-[4-(2-methylimidazol-1-yl)butanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 8-[4-(2-methylimidazol-1-yl)butanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 8-[4-(2-methylimidazol-1-yl)butanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is Cc1nccn1CCCC(=O)N1CCC2(CC1)CNC(C(=O)O)C2.
What is the InChIKey of 8-[4-(2-methylimidazol-1-yl)butanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is YGDJPMSRIZKANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-13-18-6-10-20(13)7-2-3-15(22)21-8-4-17(5-9-21)11-14(16(23)24)19-12-17/h6,10,14,19H,2-5,7-9,11-12H2,1H3,(H,23,24).
What are the key properties of 8-[4-(2-methylimidazol-1-yl)butanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
8-[4-(2-methylimidazol-1-yl)butanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 334.42 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(2-methylimidazol-1-yl)butanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 72895151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).