2-[2-(1H-imidazol-5-yl)ethyl]-8-(7H-purin-6-yl)-2,8-diazaspiro[5.5]undecan-3-one

C19H24N8O — CID 72852506

IUPAC2-[2-(1H-imidazol-5-yl)ethyl]-8-(7H-purin-6-yl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESO=C1CCC2(CCCN(c3ncnc4nc[nH]c34)C2)CN1CCc1cnc[nH]1
InChIInChI=1S/C19H24N8O/c28-15-2-5-19(9-26(15)7-3-14-8-20-11-21-14)4-1-6-27(10-19)18-16-17(23-12-22-16)24-13-25-18/h8,11-13H,1-7,9-10H2,(H,20,21)(H,22,23,24,25)
InChIKeyWRAZBDFMYQRQOH-UHFFFAOYSA-N
MW380.46 g/mol
LogP1.53
Rot. Bonds4

About 2-[2-(1H-imidazol-5-yl)ethyl]-8-(7H-purin-6-yl)-2,8-diazaspiro[5.5]undecan-3-one

2-[2-(1H-imidazol-5-yl)ethyl]-8-(7H-purin-6-yl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 72852506) has the molecular formula C19H24N8O and a molecular weight of 380.46 g/mol. Its IUPAC name is 2-[2-(1H-imidazol-5-yl)ethyl]-8-(7H-purin-6-yl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-[2-(1H-imidazol-5-yl)ethyl]-8-(7H-purin-6-yl)-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID72852506
Molecular FormulaC19H24N8O
Molecular Weight380.46 g/mol
Exact Mass380.21
IUPAC Name2-[2-(1H-imidazol-5-yl)ethyl]-8-(7H-purin-6-yl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESO=C1CCC2(CCCN(c3ncnc4nc[nH]c34)C2)CN1CCc1cnc[nH]1
InChIInChI=1S/C19H24N8O/c28-15-2-5-19(9-26(15)7-3-14-8-20-11-21-14)4-1-6-27(10-19)18-16-17(23-12-22-16)24-13-25-18/h8,11-13H,1-7,9-10H2,(H,20,21)(H,22,23,24,25)
InChIKeyWRAZBDFMYQRQOH-UHFFFAOYSA-N
XLogP1.53
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(1H-imidazol-5-yl)ethyl]-8-pyrazin-2-yl-2,8-diazaspiro[5.5]undecan-3-one
CID 70750354
(6S)-8-(5-ethyl-2-methylpyrimidin-4-yl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 97115766
6-(5-azaspiro[2.5]octan-5-yl)-7H-purine
CID 133481023
8-(2-amino-7H-purin-6-yl)-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70760732
2-[(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]acetic acid
CID 96573844
2-[2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]pyridine-4-carbonitrile
CID 72883632
(6R)-8-(6-ethyl-2-methylpyrimidin-4-yl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 97121302
6-(2-azaspiro[3.3]heptan-2-yl)-7H-purine
CID 166304856
(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(6-oxo-1H-pyrazine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97113026
2-[2-(1H-imidazol-5-yl)ethyl]-9-(6-methylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70777393
(6R)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(pyridine-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96581260
8-[(4-fluorophenyl)methyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70744882

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-imidazol-5-yl)ethyl]-8-(7H-purin-6-yl)-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-[2-(1H-imidazol-5-yl)ethyl]-8-(7H-purin-6-yl)-2,8-diazaspiro[5.5]undecan-3-one (CID 72852506) is 2-[2-(1H-imidazol-5-yl)ethyl]-8-(7H-purin-6-yl)-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-[2-(1H-imidazol-5-yl)ethyl]-8-(7H-purin-6-yl)-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-[2-(1H-imidazol-5-yl)ethyl]-8-(7H-purin-6-yl)-2,8-diazaspiro[5.5]undecan-3-one is O=C1CCC2(CCCN(c3ncnc4nc[nH]c34)C2)CN1CCc1cnc[nH]1.
What is the InChIKey of 2-[2-(1H-imidazol-5-yl)ethyl]-8-(7H-purin-6-yl)-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is WRAZBDFMYQRQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N8O/c28-15-2-5-19(9-26(15)7-3-14-8-20-11-21-14)4-1-6-27(10-19)18-16-17(23-12-22-16)24-13-25-18/h8,11-13H,1-7,9-10H2,(H,20,21)(H,22,23,24,25).
What are the key properties of 2-[2-(1H-imidazol-5-yl)ethyl]-8-(7H-purin-6-yl)-2,8-diazaspiro[5.5]undecan-3-one?
2-[2-(1H-imidazol-5-yl)ethyl]-8-(7H-purin-6-yl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 380.46 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-imidazol-5-yl)ethyl]-8-(7H-purin-6-yl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72852506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).