2-[(2-butyl-1H-imidazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C17H28N4O2 — CID 56895021

IUPAC2-[(2-butyl-1H-imidazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCCCc1ncc(CN2CC3(CCNCC3)CC2C(=O)O)[nH]1
InChIInChI=1S/C17H28N4O2/c1-2-3-4-15-19-10-13(20-15)11-21-12-17(5-7-18-8-6-17)9-14(21)16(22)23/h10,14,18H,2-9,11-12H2,1H3,(H,19,20)(H,22,23)
InChIKeyLIIQORDAWTVRMR-UHFFFAOYSA-N
MW320.44 g/mol
LogP1.78
Rot. Bonds6

About 2-[(2-butyl-1H-imidazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

2-[(2-butyl-1H-imidazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 56895021) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 2-[(2-butyl-1H-imidazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2-butyl-1H-imidazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID56895021
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name2-[(2-butyl-1H-imidazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCCCc1ncc(CN2CC3(CCNCC3)CC2C(=O)O)[nH]1
InChIInChI=1S/C17H28N4O2/c1-2-3-4-15-19-10-13(20-15)11-21-12-17(5-7-18-8-6-17)9-14(21)16(22)23/h10,14,18H,2-9,11-12H2,1H3,(H,19,20)(H,22,23)
InChIKeyLIIQORDAWTVRMR-UHFFFAOYSA-N
XLogP1.78
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-butyl-1H-imidazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 2-[(2-butyl-1H-imidazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 56895021) is 2-[(2-butyl-1H-imidazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 2-[(2-butyl-1H-imidazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 2-[(2-butyl-1H-imidazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CCCCc1ncc(CN2CC3(CCNCC3)CC2C(=O)O)[nH]1.
What is the InChIKey of 2-[(2-butyl-1H-imidazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is LIIQORDAWTVRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-2-3-4-15-19-10-13(20-15)11-21-12-17(5-7-18-8-6-17)9-14(21)16(22)23/h10,14,18H,2-9,11-12H2,1H3,(H,19,20)(H,22,23).
What are the key properties of 2-[(2-butyl-1H-imidazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
2-[(2-butyl-1H-imidazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 320.44 g/mol, XLogP of 1.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-butyl-1H-imidazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 56895021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).