8-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C17H28N4O3 — CID 56909438

IUPAC8-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCOCCn1cncc1CN1CCC2(CC1)CC(C(=O)O)N(C)C2
InChIInChI=1S/C17H28N4O3/c1-19-12-17(9-15(19)16(22)23)3-5-20(6-4-17)11-14-10-18-13-21(14)7-8-24-2/h10,13,15H,3-9,11-12H2,1-2H3,(H,22,23)
InChIKeyZNNLYZMYSXOBGK-UHFFFAOYSA-N
MW336.44 g/mol
LogP0.90
Rot. Bonds6

About 8-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

8-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 56909438) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is 8-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name8-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID56909438
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name8-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCOCCn1cncc1CN1CCC2(CC1)CC(C(=O)O)N(C)C2
InChIInChI=1S/C17H28N4O3/c1-19-12-17(9-15(19)16(22)23)3-5-20(6-4-17)11-14-10-18-13-21(14)7-8-24-2/h10,13,15H,3-9,11-12H2,1-2H3,(H,22,23)
InChIKeyZNNLYZMYSXOBGK-UHFFFAOYSA-N
XLogP0.90
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 8-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 56909438) is 8-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 8-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 8-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is COCCn1cncc1CN1CCC2(CC1)CC(C(=O)O)N(C)C2.
What is the InChIKey of 8-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is ZNNLYZMYSXOBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-19-12-17(9-15(19)16(22)23)3-5-20(6-4-17)11-14-10-18-13-21(14)7-8-24-2/h10,13,15H,3-9,11-12H2,1-2H3,(H,22,23).
What are the key properties of 8-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
8-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 336.44 g/mol, XLogP of 0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 56909438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).