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

C20H27N3O2 — CID 70713239

IUPAC(1S,5R)-3-(2-ethylpyridine-4-carbonyl)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCc1cc(C(=O)N2C[C@@H]3CC[C@H](C2)N(CC=C(C)C)C3=O)ccn1
InChIInChI=1S/C20H27N3O2/c1-4-17-11-15(7-9-21-17)19(24)22-12-16-5-6-18(13-22)23(20(16)25)10-8-14(2)3/h7-9,11,16,18H,4-6,10,12-13H2,1-3H3/t16-,18+/m0/s1
InChIKeyFNBFHBXKMXIABM-FUHWJXTLSA-N
MW341.46 g/mol
LogP2.67
Rot. Bonds4

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

(1S,5R)-3-(2-ethylpyridine-4-carbonyl)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 70713239) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is (1S,5R)-3-(2-ethylpyridine-4-carbonyl)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-3-(2-ethylpyridine-4-carbonyl)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID70713239
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name(1S,5R)-3-(2-ethylpyridine-4-carbonyl)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCc1cc(C(=O)N2C[C@@H]3CC[C@H](C2)N(CC=C(C)C)C3=O)ccn1
InChIInChI=1S/C20H27N3O2/c1-4-17-11-15(7-9-21-17)19(24)22-12-16-5-6-18(13-22)23(20(16)25)10-8-14(2)3/h7-9,11,16,18H,4-6,10,12-13H2,1-3H3/t16-,18+/m0/s1
InChIKeyFNBFHBXKMXIABM-FUHWJXTLSA-N
XLogP2.67
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,5R)-3-[2-(methylamino)pyridine-4-carbonyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70721445
(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
(1S,5R)-6-(3-methylbut-2-enyl)-3-(2-methylsulfanylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70748129
(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-[2-(methylamino)-1,3-thiazole-4-carbonyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70747621
(1S,5R)-3-(2-methoxypyridine-4-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72858115
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
(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,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-(2-ethyl-4-pyridinyl)methanone
CID 70714072
(1S,5R)-3-(4-hydroxybenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70721556
(1S,5R)-3-(3-hydroxy-4-methylbenzoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72940386
(1R,5S)-6-(3-methylbut-2-enyl)-3-[3-(1-methylpyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133134611

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(2-ethylpyridine-4-carbonyl)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-3-(2-ethylpyridine-4-carbonyl)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 70713239) is (1S,5R)-3-(2-ethylpyridine-4-carbonyl)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-3-(2-ethylpyridine-4-carbonyl)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-3-(2-ethylpyridine-4-carbonyl)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is CCc1cc(C(=O)N2C[C@@H]3CC[C@H](C2)N(CC=C(C)C)C3=O)ccn1.
What is the InChIKey of (1S,5R)-3-(2-ethylpyridine-4-carbonyl)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is FNBFHBXKMXIABM-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-4-17-11-15(7-9-21-17)19(24)22-12-16-5-6-18(13-22)23(20(16)25)10-8-14(2)3/h7-9,11,16,18H,4-6,10,12-13H2,1-3H3/t16-,18+/m0/s1.
What are the key properties of (1S,5R)-3-(2-ethylpyridine-4-carbonyl)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-3-(2-ethylpyridine-4-carbonyl)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 341.46 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(2-ethylpyridine-4-carbonyl)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 70713239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).