2-acetyl-8-(1H-imidazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C15H22N4O3 — CID 72885967

IUPAC2-acetyl-8-(1H-imidazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCC(=O)N1CC2(CCN(Cc3ncc[nH]3)CC2)CC1C(=O)O
InChIInChI=1S/C15H22N4O3/c1-11(20)19-10-15(8-12(19)14(21)22)2-6-18(7-3-15)9-13-16-4-5-17-13/h4-5,12H,2-3,6-10H2,1H3,(H,16,17)(H,21,22)
InChIKeyWVBDSLCWSRTDEF-UHFFFAOYSA-N
MW306.37 g/mol
LogP0.70
Rot. Bonds3

About 2-acetyl-8-(1H-imidazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

2-acetyl-8-(1H-imidazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 72885967) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is 2-acetyl-8-(1H-imidazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name2-acetyl-8-(1H-imidazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID72885967
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Name2-acetyl-8-(1H-imidazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCC(=O)N1CC2(CCN(Cc3ncc[nH]3)CC2)CC1C(=O)O
InChIInChI=1S/C15H22N4O3/c1-11(20)19-10-15(8-12(19)14(21)22)2-6-18(7-3-15)9-13-16-4-5-17-13/h4-5,12H,2-3,6-10H2,1H3,(H,16,17)(H,21,22)
InChIKeyWVBDSLCWSRTDEF-UHFFFAOYSA-N
XLogP0.70
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-8-(1H-imidazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 2-acetyl-8-(1H-imidazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 72885967) is 2-acetyl-8-(1H-imidazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 2-acetyl-8-(1H-imidazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 2-acetyl-8-(1H-imidazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CC(=O)N1CC2(CCN(Cc3ncc[nH]3)CC2)CC1C(=O)O.
What is the InChIKey of 2-acetyl-8-(1H-imidazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is WVBDSLCWSRTDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3/c1-11(20)19-10-15(8-12(19)14(21)22)2-6-18(7-3-15)9-13-16-4-5-17-13/h4-5,12H,2-3,6-10H2,1H3,(H,16,17)(H,21,22).
What are the key properties of 2-acetyl-8-(1H-imidazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
2-acetyl-8-(1H-imidazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 306.37 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-8-(1H-imidazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 72885967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).