(1R,5S)-6-benzyl-3-(1-ethyl-2-oxopyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C22H25N3O3 — CID 133120768

IUPAC(1R,5S)-6-benzyl-3-(1-ethyl-2-oxopyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCn1ccc(C(=O)N2C[C@H]3CC[C@@H](C2)N(Cc2ccccc2)C3=O)cc1=O
InChIInChI=1S/C22H25N3O3/c1-2-23-11-10-17(12-20(23)26)21(27)24-14-18-8-9-19(15-24)25(22(18)28)13-16-6-4-3-5-7-16/h3-7,10-12,18-19H,2,8-9,13-15H2,1H3/t18-,19+/m1/s1
InChIKeyZVIJYADFCYUMCF-MOPGFXCFSA-N
MW379.46 g/mol
LogP2.13
Rot. Bonds4

About (1R,5S)-6-benzyl-3-(1-ethyl-2-oxopyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-6-benzyl-3-(1-ethyl-2-oxopyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 133120768) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (1R,5S)-6-benzyl-3-(1-ethyl-2-oxopyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-6-benzyl-3-(1-ethyl-2-oxopyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID133120768
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name(1R,5S)-6-benzyl-3-(1-ethyl-2-oxopyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCn1ccc(C(=O)N2C[C@H]3CC[C@@H](C2)N(Cc2ccccc2)C3=O)cc1=O
InChIInChI=1S/C22H25N3O3/c1-2-23-11-10-17(12-20(23)26)21(27)24-14-18-8-9-19(15-24)25(22(18)28)13-16-6-4-3-5-7-16/h3-7,10-12,18-19H,2,8-9,13-15H2,1H3/t18-,19+/m1/s1
InChIKeyZVIJYADFCYUMCF-MOPGFXCFSA-N
XLogP2.13
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,5S)-3-(1-ethyl-2-oxopyridine-4-carbonyl)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133129653
methyl (1R,5S)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
CID 133126218
(1S,5R)-6-benzyl-3-(5-methylthiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70750226
(1S,5R)-6-benzyl-3-[5-(hydroxymethyl)furan-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70759645
(1R,5S)-6-benzyl-3-(2-cyclopentylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 164632539
(1S,5R)-3-(1-acetylpiperidine-4-carbonyl)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70746571
(1S,5R)-6-benzyl-3-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 122131235
(1S,5R)-3-(4-phenylbenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70711864
(1S,5R)-3-(2-methoxypyridine-4-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72858115
4-[3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-1-ethylpyridin-2-one
CID 70782693
1-ethyl-4-[(3R)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidine-1-carbonyl]pyridin-2-one
CID 97136366
1-ethyl-4-[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridin-2-one
CID 96575454

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-benzyl-3-(1-ethyl-2-oxopyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-6-benzyl-3-(1-ethyl-2-oxopyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 133120768) is (1R,5S)-6-benzyl-3-(1-ethyl-2-oxopyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-6-benzyl-3-(1-ethyl-2-oxopyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-6-benzyl-3-(1-ethyl-2-oxopyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is CCn1ccc(C(=O)N2C[C@H]3CC[C@@H](C2)N(Cc2ccccc2)C3=O)cc1=O.
What is the InChIKey of (1R,5S)-6-benzyl-3-(1-ethyl-2-oxopyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is ZVIJYADFCYUMCF-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-2-23-11-10-17(12-20(23)26)21(27)24-14-18-8-9-19(15-24)25(22(18)28)13-16-6-4-3-5-7-16/h3-7,10-12,18-19H,2,8-9,13-15H2,1H3/t18-,19+/m1/s1.
What are the key properties of (1R,5S)-6-benzyl-3-(1-ethyl-2-oxopyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-6-benzyl-3-(1-ethyl-2-oxopyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 379.46 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-benzyl-3-(1-ethyl-2-oxopyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 133120768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).