2-(3-methylimidazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C14H20N4O3 — CID 56906188

IUPAC2-(3-methylimidazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCn1cncc1C(=O)N1CC2(CCNCC2)CC1C(=O)O
InChIInChI=1S/C14H20N4O3/c1-17-9-16-7-11(17)12(19)18-8-14(2-4-15-5-3-14)6-10(18)13(20)21/h7,9-10,15H,2-6,8H2,1H3,(H,20,21)
InChIKeyKWENBAKITMDVCM-UHFFFAOYSA-N
MW292.34 g/mol
LogP0.09
Rot. Bonds2

About 2-(3-methylimidazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

2-(3-methylimidazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 56906188) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-(3-methylimidazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-methylimidazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID56906188
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name2-(3-methylimidazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCn1cncc1C(=O)N1CC2(CCNCC2)CC1C(=O)O
InChIInChI=1S/C14H20N4O3/c1-17-9-16-7-11(17)12(19)18-8-14(2-4-15-5-3-14)6-10(18)13(20)21/h7,9-10,15H,2-6,8H2,1H3,(H,20,21)
InChIKeyKWENBAKITMDVCM-UHFFFAOYSA-N
XLogP0.09
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylimidazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 2-(3-methylimidazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 56906188) is 2-(3-methylimidazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 2-(3-methylimidazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 2-(3-methylimidazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is Cn1cncc1C(=O)N1CC2(CCNCC2)CC1C(=O)O.
What is the InChIKey of 2-(3-methylimidazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is KWENBAKITMDVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-17-9-16-7-11(17)12(19)18-8-14(2-4-15-5-3-14)6-10(18)13(20)21/h7,9-10,15H,2-6,8H2,1H3,(H,20,21).
What are the key properties of 2-(3-methylimidazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
2-(3-methylimidazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 292.34 g/mol, XLogP of 0.09, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylimidazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 56906188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).