8-[[5-(hydroxymethyl)furan-2-yl]methyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

C20H28N4O3 — CID 72938453

IUPAC8-[[5-(hydroxymethyl)furan-2-yl]methyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
SMILESO=C1CCC2(CCCN(Cc3ccc(CO)o3)C2)CN1CCc1cnc[nH]1
InChIInChI=1S/C20H28N4O3/c25-12-18-3-2-17(27-18)11-23-8-1-6-20(13-23)7-4-19(26)24(14-20)9-5-16-10-21-15-22-16/h2-3,10,15,25H,1,4-9,11-14H2,(H,21,22)
InChIKeyUEAPPPXAOSZFCB-UHFFFAOYSA-N
MW372.47 g/mol
LogP1.94
Rot. Bonds6

About 8-[[5-(hydroxymethyl)furan-2-yl]methyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

8-[[5-(hydroxymethyl)furan-2-yl]methyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 72938453) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 8-[[5-(hydroxymethyl)furan-2-yl]methyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name8-[[5-(hydroxymethyl)furan-2-yl]methyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID72938453
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name8-[[5-(hydroxymethyl)furan-2-yl]methyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
SMILESO=C1CCC2(CCCN(Cc3ccc(CO)o3)C2)CN1CCc1cnc[nH]1
InChIInChI=1S/C20H28N4O3/c25-12-18-3-2-17(27-18)11-23-8-1-6-20(13-23)7-4-19(26)24(14-20)9-5-16-10-21-15-22-16/h2-3,10,15,25H,1,4-9,11-14H2,(H,21,22)
InChIKeyUEAPPPXAOSZFCB-UHFFFAOYSA-N
XLogP1.94
TPSA85.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]acetic acid
CID 96573844
8-[(4-fluorophenyl)methyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70744882
(6S)-8-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 96580678
(6R)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(pyridine-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96581260
3-[[(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzonitrile
CID 97146222
(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 97153299
8-(3-cyclopentylpropyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70763333
(6S)-8-(furan-3-carbonyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 96574913
(6S)-8-[(2-fluoro-4-methoxyphenyl)methyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 96573148
8-[(2-fluoro-4-methoxyphenyl)methyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70719508
8-(4-fluorobenzoyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 72847294
8-[(5-ethylfuran-2-yl)methyl]-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70784758

Frequently Asked Questions

What is the IUPAC name of 8-[[5-(hydroxymethyl)furan-2-yl]methyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 8-[[5-(hydroxymethyl)furan-2-yl]methyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one (CID 72938453) is 8-[[5-(hydroxymethyl)furan-2-yl]methyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 8-[[5-(hydroxymethyl)furan-2-yl]methyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 8-[[5-(hydroxymethyl)furan-2-yl]methyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one is O=C1CCC2(CCCN(Cc3ccc(CO)o3)C2)CN1CCc1cnc[nH]1.
What is the InChIKey of 8-[[5-(hydroxymethyl)furan-2-yl]methyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is UEAPPPXAOSZFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c25-12-18-3-2-17(27-18)11-23-8-1-6-20(13-23)7-4-19(26)24(14-20)9-5-16-10-21-15-22-16/h2-3,10,15,25H,1,4-9,11-14H2,(H,21,22).
What are the key properties of 8-[[5-(hydroxymethyl)furan-2-yl]methyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one?
8-[[5-(hydroxymethyl)furan-2-yl]methyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 372.47 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[5-(hydroxymethyl)furan-2-yl]methyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72938453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).