[(1S,5R)-6-(3-methoxy-2-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone

C22H25N3O3 — CID 72908143

IUPAC[(1S,5R)-6-(3-methoxy-2-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone
SMILESCOc1cccc(C(=O)N2C[C@H]3CC[C@@H]2CN(C(=O)c2ccncc2)C3)c1C
InChIInChI=1S/C22H25N3O3/c1-15-19(4-3-5-20(15)28-2)22(27)25-13-16-6-7-18(25)14-24(12-16)21(26)17-8-10-23-11-9-17/h3-5,8-11,16,18H,6-7,12-14H2,1-2H3/t16-,18+/m0/s1
InChIKeySHXDYYDXSGWDPP-FUHWJXTLSA-N
MW379.46 g/mol
LogP2.78
Rot. Bonds3

About [(1S,5R)-6-(3-methoxy-2-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone

[(1S,5R)-6-(3-methoxy-2-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone (PubChem CID 72908143) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is [(1S,5R)-6-(3-methoxy-2-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[(1S,5R)-6-(3-methoxy-2-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone
PubChem CID72908143
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name[(1S,5R)-6-(3-methoxy-2-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone
SMILESCOc1cccc(C(=O)N2C[C@H]3CC[C@@H]2CN(C(=O)c2ccncc2)C3)c1C
InChIInChI=1S/C22H25N3O3/c1-15-19(4-3-5-20(15)28-2)22(27)25-13-16-6-7-18(25)14-24(12-16)21(26)17-8-10-23-11-9-17/h3-5,8-11,16,18H,6-7,12-14H2,1-2H3/t16-,18+/m0/s1
InChIKeySHXDYYDXSGWDPP-FUHWJXTLSA-N
XLogP2.78
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-methyl-3-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyridin-2-one
CID 72873074
[(1S,5R)-6-(2-methylsulfanylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone
CID 72920406
2-phenoxy-1-[(1R,5S)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 133115402
[(1R,5R)-6-[(3,5-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone
CID 72907913
2-[2-methoxyethyl(methyl)amino]-1-[(1R,5S)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 155561635
3,3,3-trifluoro-1-[(1R,5S)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 133129629
2-(4-methylpyrazol-1-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 72935162
5-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 72857451
[4-(4-methoxy-2,3-dimethylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 110803082
[(1S,5R)-6-(2-methyl-5-propan-2-ylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone
CID 72867108
1-[2-oxo-2-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]pyridin-2-one
CID 72881920
(3-fluoro-4-methoxyphenyl)-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70765917

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-6-(3-methoxy-2-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone?
The IUPAC name of [(1S,5R)-6-(3-methoxy-2-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone (CID 72908143) is [(1S,5R)-6-(3-methoxy-2-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [(1S,5R)-6-(3-methoxy-2-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [(1S,5R)-6-(3-methoxy-2-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone is COc1cccc(C(=O)N2C[C@H]3CC[C@@H]2CN(C(=O)c2ccncc2)C3)c1C.
What is the InChIKey of [(1S,5R)-6-(3-methoxy-2-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone?
The InChIKey is SHXDYYDXSGWDPP-FUHWJXTLSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-15-19(4-3-5-20(15)28-2)22(27)25-13-16-6-7-18(25)14-24(12-16)21(26)17-8-10-23-11-9-17/h3-5,8-11,16,18H,6-7,12-14H2,1-2H3/t16-,18+/m0/s1.
What are the key properties of [(1S,5R)-6-(3-methoxy-2-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone?
[(1S,5R)-6-(3-methoxy-2-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone has a molecular weight of 379.46 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-6-(3-methoxy-2-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 72908143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).