2-ethyl-9-(1H-imidazol-2-ylmethyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

C21H28N4O — CID 72895513

IUPAC2-ethyl-9-(1H-imidazol-2-ylmethyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
SMILESCCN1CC2(CCN(Cc3ncc[nH]3)CC2)CC(c2ccccc2)C1=O
InChIInChI=1S/C21H28N4O/c1-2-25-16-21(14-18(20(25)26)17-6-4-3-5-7-17)8-12-24(13-9-21)15-19-22-10-11-23-19/h3-7,10-11,18H,2,8-9,12-16H2,1H3,(H,22,23)
InChIKeyVRQXFWLPMOCTSA-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.03
Rot. Bonds4

About 2-ethyl-9-(1H-imidazol-2-ylmethyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

2-ethyl-9-(1H-imidazol-2-ylmethyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72895513) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 2-ethyl-9-(1H-imidazol-2-ylmethyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-ethyl-9-(1H-imidazol-2-ylmethyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID72895513
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name2-ethyl-9-(1H-imidazol-2-ylmethyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
SMILESCCN1CC2(CCN(Cc3ncc[nH]3)CC2)CC(c2ccccc2)C1=O
InChIInChI=1S/C21H28N4O/c1-2-25-16-21(14-18(20(25)26)17-6-4-3-5-7-17)8-12-24(13-9-21)15-19-22-10-11-23-19/h3-7,10-11,18H,2,8-9,12-16H2,1H3,(H,22,23)
InChIKeyVRQXFWLPMOCTSA-UHFFFAOYSA-N
XLogP3.03
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-9-(1H-imidazol-2-ylmethyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-ethyl-9-(1H-imidazol-2-ylmethyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one (CID 72895513) is 2-ethyl-9-(1H-imidazol-2-ylmethyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-ethyl-9-(1H-imidazol-2-ylmethyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-ethyl-9-(1H-imidazol-2-ylmethyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one is CCN1CC2(CCN(Cc3ncc[nH]3)CC2)CC(c2ccccc2)C1=O.
What is the InChIKey of 2-ethyl-9-(1H-imidazol-2-ylmethyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is VRQXFWLPMOCTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-2-25-16-21(14-18(20(25)26)17-6-4-3-5-7-17)8-12-24(13-9-21)15-19-22-10-11-23-19/h3-7,10-11,18H,2,8-9,12-16H2,1H3,(H,22,23).
What are the key properties of 2-ethyl-9-(1H-imidazol-2-ylmethyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one?
2-ethyl-9-(1H-imidazol-2-ylmethyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 352.48 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-9-(1H-imidazol-2-ylmethyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72895513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).