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

C21H28N4O3 — CID 97118568

IUPAC(6R)-8-(2,5-dimethylfuran-3-carbonyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
SMILESCc1cc(C(=O)N2CCC[C@]3(CCC(=O)N(CCc4cnc[nH]4)C3)C2)c(C)o1
InChIInChI=1S/C21H28N4O3/c1-15-10-18(16(2)28-15)20(27)25-8-3-6-21(13-25)7-4-19(26)24(12-21)9-5-17-11-22-14-23-17/h10-11,14H,3-9,12-13H2,1-2H3,(H,22,23)/t21-/m1/s1
InChIKeyVXSHEKGNUKYHFS-OAQYLSRUSA-N
MW384.48 g/mol
LogP2.71
Rot. Bonds4

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

(6R)-8-(2,5-dimethylfuran-3-carbonyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 97118568) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is (6R)-8-(2,5-dimethylfuran-3-carbonyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name(6R)-8-(2,5-dimethylfuran-3-carbonyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID97118568
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name(6R)-8-(2,5-dimethylfuran-3-carbonyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
SMILESCc1cc(C(=O)N2CCC[C@]3(CCC(=O)N(CCc4cnc[nH]4)C3)C2)c(C)o1
InChIInChI=1S/C21H28N4O3/c1-15-10-18(16(2)28-15)20(27)25-8-3-6-21(13-25)7-4-19(26)24(12-21)9-5-17-11-22-14-23-17/h10-11,14H,3-9,12-13H2,1-2H3,(H,22,23)/t21-/m1/s1
InChIKeyVXSHEKGNUKYHFS-OAQYLSRUSA-N
XLogP2.71
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-(2,5-dimethylfuran-3-carbonyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 72859833
(6R)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(5-methylpyrazine-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97122235
(6R)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(pyridine-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96581260
(6S)-8-(3-ethyl-1,2-oxazole-5-carbonyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 97109967
(6S)-8-(furan-3-carbonyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 96574913
8-(4-fluorobenzoyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 72847294
(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
8-(3-hydroxybenzoyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 72849066
(6R)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(pyrazine-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96579307
8-(2,5-dimethylfuran-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70783516
(6R)-2-[2-(1H-imidazol-5-yl)ethyl]-8-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 97115484
(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(6-oxo-1H-pyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96576314

Frequently Asked Questions

What is the IUPAC name of (6R)-8-(2,5-dimethylfuran-3-carbonyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of (6R)-8-(2,5-dimethylfuran-3-carbonyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one (CID 97118568) is (6R)-8-(2,5-dimethylfuran-3-carbonyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for (6R)-8-(2,5-dimethylfuran-3-carbonyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for (6R)-8-(2,5-dimethylfuran-3-carbonyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one is Cc1cc(C(=O)N2CCC[C@]3(CCC(=O)N(CCc4cnc[nH]4)C3)C2)c(C)o1.
What is the InChIKey of (6R)-8-(2,5-dimethylfuran-3-carbonyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is VXSHEKGNUKYHFS-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-15-10-18(16(2)28-15)20(27)25-8-3-6-21(13-25)7-4-19(26)24(12-21)9-5-17-11-22-14-23-17/h10-11,14H,3-9,12-13H2,1-2H3,(H,22,23)/t21-/m1/s1.
What are the key properties of (6R)-8-(2,5-dimethylfuran-3-carbonyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one?
(6R)-8-(2,5-dimethylfuran-3-carbonyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 384.48 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-8-(2,5-dimethylfuran-3-carbonyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97118568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).