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

C20H27N3O3 — CID 133129653

IUPAC(1R,5S)-3-(1-ethyl-2-oxopyridine-4-carbonyl)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCn1ccc(C(=O)N2C[C@H]3CC[C@@H](C2)N(CC=C(C)C)C3=O)cc1=O
InChIInChI=1S/C20H27N3O3/c1-4-21-9-8-15(11-18(21)24)19(25)22-12-16-5-6-17(13-22)23(20(16)26)10-7-14(2)3/h7-9,11,16-17H,4-6,10,12-13H2,1-3H3/t16-,17+/m1/s1
InChIKeyXGBZRNKMDDSMAI-SJORKVTESA-N
MW357.45 g/mol
LogP1.90
Rot. Bonds4

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

(1R,5S)-3-(1-ethyl-2-oxopyridine-4-carbonyl)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 133129653) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is (1R,5S)-3-(1-ethyl-2-oxopyridine-4-carbonyl)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-3-(1-ethyl-2-oxopyridine-4-carbonyl)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID133129653
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name(1R,5S)-3-(1-ethyl-2-oxopyridine-4-carbonyl)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCn1ccc(C(=O)N2C[C@H]3CC[C@@H](C2)N(CC=C(C)C)C3=O)cc1=O
InChIInChI=1S/C20H27N3O3/c1-4-21-9-8-15(11-18(21)24)19(25)22-12-16-5-6-17(13-22)23(20(16)26)10-7-14(2)3/h7-9,11,16-17H,4-6,10,12-13H2,1-3H3/t16-,17+/m1/s1
InChIKeyXGBZRNKMDDSMAI-SJORKVTESA-N
XLogP1.90
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,5S)-6-benzyl-3-(1-ethyl-2-oxopyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133120768
(1S,5R)-3-(2-ethylpyridine-4-carbonyl)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70713239
(1S,5R)-3-[2-(methylamino)pyridine-4-carbonyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70721445
(1S,5R)-6-(3-methylbut-2-enyl)-3-(2-methylsulfanylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70748129
1-(4-fluorophenyl)-4-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]butane-1,4-dione
CID 72874367
4-[3-(4-aminopiperidin-1-yl)pyrrolidine-1-carbonyl]-1-ethylpyridin-2-one
CID 167804541
(1S,5R)-3-[2-(methylamino)-1,3-thiazole-4-carbonyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70747621
4-(azocane-1-carbonyl)-1-ethylpyridin-2-one
CID 74249419
(1S,5R)-N-(2,5-dimethylphenyl)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72838940
(1R,5S)-6-(3-methylbut-2-enyl)-3-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133115801
(1R,5S)-6-(3-methylbut-2-enyl)-3-[3-(2-methylimidazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133129399
(1S,5R)-3-(4-hydroxybenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70721556

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(1-ethyl-2-oxopyridine-4-carbonyl)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (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) is (1R,5S)-3-(1-ethyl-2-oxopyridine-4-carbonyl)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-3-(1-ethyl-2-oxopyridine-4-carbonyl)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-3-(1-ethyl-2-oxopyridine-4-carbonyl)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is CCn1ccc(C(=O)N2C[C@H]3CC[C@@H](C2)N(CC=C(C)C)C3=O)cc1=O.
What is the InChIKey of (1R,5S)-3-(1-ethyl-2-oxopyridine-4-carbonyl)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is XGBZRNKMDDSMAI-SJORKVTESA-N. The full InChI is InChI=1S/C20H27N3O3/c1-4-21-9-8-15(11-18(21)24)19(25)22-12-16-5-6-17(13-22)23(20(16)26)10-7-14(2)3/h7-9,11,16-17H,4-6,10,12-13H2,1-3H3/t16-,17+/m1/s1.
What are the key properties of (1R,5S)-3-(1-ethyl-2-oxopyridine-4-carbonyl)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-3-(1-ethyl-2-oxopyridine-4-carbonyl)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 357.45 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(1-ethyl-2-oxopyridine-4-carbonyl)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 133129653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).