(1S,5R)-3-(2-methoxypyridine-4-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C20H22N4O3 — CID 72858115

IUPAC(1S,5R)-3-(2-methoxypyridine-4-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCOc1cc(C(=O)N2C[C@@H]3CC[C@H](C2)N(Cc2ccccn2)C3=O)ccn1
InChIInChI=1S/C20H22N4O3/c1-27-18-10-14(7-9-22-18)19(25)23-11-15-5-6-17(13-23)24(20(15)26)12-16-4-2-3-8-21-16/h2-4,7-10,15,17H,5-6,11-13H2,1H3/t15-,17+/m0/s1
InChIKeyGQMMIFNEYTWBPC-DOTOQJQBSA-N
MW366.42 g/mol
LogP1.75
Rot. Bonds4

About (1S,5R)-3-(2-methoxypyridine-4-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-3-(2-methoxypyridine-4-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 72858115) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is (1S,5R)-3-(2-methoxypyridine-4-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-3-(2-methoxypyridine-4-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID72858115
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name(1S,5R)-3-(2-methoxypyridine-4-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCOc1cc(C(=O)N2C[C@@H]3CC[C@H](C2)N(Cc2ccccn2)C3=O)ccn1
InChIInChI=1S/C20H22N4O3/c1-27-18-10-14(7-9-22-18)19(25)23-11-15-5-6-17(13-23)24(20(15)26)12-16-4-2-3-8-21-16/h2-4,7-10,15,17H,5-6,11-13H2,1H3/t15-,17+/m0/s1
InChIKeyGQMMIFNEYTWBPC-DOTOQJQBSA-N
XLogP1.75
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,5S)-3-(5-methylpyrazine-2-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133129538
(1R,5S)-6-(pyridin-2-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133127552
(1R,5S)-3-(5-chlorothiophene-2-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 164636275
(2-methoxy-4-pyridinyl)-[(3S)-3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 97270134
(1S,5R)-3-(4-chloro-1,3-dimethylpyrazole-5-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72891410
(2-methoxy-4-pyridinyl)-[(3R)-3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 97270135
(1S,5R)-3-(5-methyl-1-propylpyrazole-4-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72857047
(1S,5R)-3-(2-ethylpyridine-4-carbonyl)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70713239
3-[2-oxo-2-[(1R,5S)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl]-1,3-oxazolidin-2-one
CID 133118365
(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-benzyl-3-(1-ethyl-2-oxopyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133120768
3-(3-chlorobenzoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 156604591

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(2-methoxypyridine-4-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-3-(2-methoxypyridine-4-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 72858115) is (1S,5R)-3-(2-methoxypyridine-4-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-3-(2-methoxypyridine-4-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-3-(2-methoxypyridine-4-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is COc1cc(C(=O)N2C[C@@H]3CC[C@H](C2)N(Cc2ccccn2)C3=O)ccn1.
What is the InChIKey of (1S,5R)-3-(2-methoxypyridine-4-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is GQMMIFNEYTWBPC-DOTOQJQBSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-27-18-10-14(7-9-22-18)19(25)23-11-15-5-6-17(13-23)24(20(15)26)12-16-4-2-3-8-21-16/h2-4,7-10,15,17H,5-6,11-13H2,1H3/t15-,17+/m0/s1.
What are the key properties of (1S,5R)-3-(2-methoxypyridine-4-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-3-(2-methoxypyridine-4-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 366.42 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(2-methoxypyridine-4-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 72858115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).