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

C21H28N4O — CID 97135166

IUPAC(4R)-2-ethyl-9-(1H-imidazol-2-ylmethyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
SMILESCCN1CC2(CCN(Cc3ncc[nH]3)CC2)C[C@H](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)/t18-/m1/s1
InChIKeyVRQXFWLPMOCTSA-GOSISDBHSA-N
MW352.48 g/mol
LogP3.03
Rot. Bonds4

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

(4R)-2-ethyl-9-(1H-imidazol-2-ylmethyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97135166) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is (4R)-2-ethyl-9-(1H-imidazol-2-ylmethyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name(4R)-2-ethyl-9-(1H-imidazol-2-ylmethyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID97135166
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name(4R)-2-ethyl-9-(1H-imidazol-2-ylmethyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
SMILESCCN1CC2(CCN(Cc3ncc[nH]3)CC2)C[C@H](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)/t18-/m1/s1
InChIKeyVRQXFWLPMOCTSA-GOSISDBHSA-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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Related Compounds

2-ethyl-9-(1H-imidazol-2-ylmethyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
CID 72895513
2-cyclopropyl-9-(1H-imidazol-2-ylmethyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
CID 72839202
(4R)-2-ethyl-4-phenyl-9-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97144161
(4S)-2-ethyl-4-phenyl-9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecan-3-one
CID 97147860
3-(2-ethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl)-N,N-dimethylpropanamide
CID 72863507
8-(1H-imidazol-2-ylmethyl)-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
CID 72890162
2-ethyl-4-phenyl-9-(pyridazine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72887510
(4S)-9-cyclopropylsulfonyl-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
CID 97138482
(4S)-2-ethyl-9-(2-hydroxyacetyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
CID 97149815
N-cyclopropyl-2-(2-ethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl)acetamide
CID 72896129
(4R)-2-ethyl-9-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
CID 97154436
2-cyclopropyl-4-phenyl-9-(pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72890965

Frequently Asked Questions

What is the IUPAC name of (4R)-2-ethyl-9-(1H-imidazol-2-ylmethyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of (4R)-2-ethyl-9-(1H-imidazol-2-ylmethyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one (CID 97135166) is (4R)-2-ethyl-9-(1H-imidazol-2-ylmethyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for (4R)-2-ethyl-9-(1H-imidazol-2-ylmethyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for (4R)-2-ethyl-9-(1H-imidazol-2-ylmethyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one is CCN1CC2(CCN(Cc3ncc[nH]3)CC2)C[C@H](c2ccccc2)C1=O.
What is the InChIKey of (4R)-2-ethyl-9-(1H-imidazol-2-ylmethyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is VRQXFWLPMOCTSA-GOSISDBHSA-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)/t18-/m1/s1.
What are the key properties of (4R)-2-ethyl-9-(1H-imidazol-2-ylmethyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one?
(4R)-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 (4R)-2-ethyl-9-(1H-imidazol-2-ylmethyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97135166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).