2-[(1R,6S,8R)-8-(4-methoxypiperidine-1-carbonyl)-3-azabicyclo[4.2.0]octane-3-carbonyl]-1,6-dimethylpyridin-4-one

C22H31N3O4 — CID 169415364

IUPAC2-[(1R,6S,8R)-8-(4-methoxypiperidine-1-carbonyl)-3-azabicyclo[4.2.0]octane-3-carbonyl]-1,6-dimethylpyridin-4-one
SMILESCOC1CCN(C(=O)[C@@H]2C[C@H]3CCN(C(=O)c4cc(=O)cc(C)n4C)C[C@H]32)CC1
InChIInChI=1S/C22H31N3O4/c1-14-10-16(26)12-20(23(14)2)22(28)25-7-4-15-11-18(19(15)13-25)21(27)24-8-5-17(29-3)6-9-24/h10,12,15,17-19H,4-9,11,13H2,1-3H3/t15-,18-,19-/m1/s1
InChIKeyQCNHDGAUVFLNDD-ATZDWAIDSA-N
MW401.51 g/mol
LogP1.43
Rot. Bonds3

About 2-[(1R,6S,8R)-8-(4-methoxypiperidine-1-carbonyl)-3-azabicyclo[4.2.0]octane-3-carbonyl]-1,6-dimethylpyridin-4-one

2-[(1R,6S,8R)-8-(4-methoxypiperidine-1-carbonyl)-3-azabicyclo[4.2.0]octane-3-carbonyl]-1,6-dimethylpyridin-4-one (PubChem CID 169415364) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[(1R,6S,8R)-8-(4-methoxypiperidine-1-carbonyl)-3-azabicyclo[4.2.0]octane-3-carbonyl]-1,6-dimethylpyridin-4-one.

Molecular Properties

Compound Name2-[(1R,6S,8R)-8-(4-methoxypiperidine-1-carbonyl)-3-azabicyclo[4.2.0]octane-3-carbonyl]-1,6-dimethylpyridin-4-one
PubChem CID169415364
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name2-[(1R,6S,8R)-8-(4-methoxypiperidine-1-carbonyl)-3-azabicyclo[4.2.0]octane-3-carbonyl]-1,6-dimethylpyridin-4-one
SMILESCOC1CCN(C(=O)[C@@H]2C[C@H]3CCN(C(=O)c4cc(=O)cc(C)n4C)C[C@H]32)CC1
InChIInChI=1S/C22H31N3O4/c1-14-10-16(26)12-20(23(14)2)22(28)25-7-4-15-11-18(19(15)13-25)21(27)24-8-5-17(29-3)6-9-24/h10,12,15,17-19H,4-9,11,13H2,1-3H3/t15-,18-,19-/m1/s1
InChIKeyQCNHDGAUVFLNDD-ATZDWAIDSA-N
XLogP1.43
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2-methoxyethoxy)piperidine-1-carbonyl]-1,6-dimethylpyridin-4-one
CID 118776796
2-[4-(1-methoxypropan-2-yl)piperidine-1-carbonyl]-1,6-dimethylpyridin-4-one
CID 118784674
1,2-dimethyl-6-[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]pyridin-4-one
CID 118765881
2-[(3S)-3-[(3-methoxyphenoxy)methyl]piperidine-1-carbonyl]-1,6-dimethylpyridin-4-one
CID 126433367
2-[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1,6-dimethylpyridin-4-one
CID 172663239
6-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
CID 97284744
3-(4-methoxypiperidine-1-carbonyl)cyclobutan-1-one
CID 171109226
[(3S)-3-methoxypyrrolidin-1-yl]-(2-methylcyclopropyl)methanone
CID 131201233
(4-amino-1-propan-2-ylpyrrol-2-yl)-(3-methoxypyrrolidin-1-yl)methanone
CID 103530028
(3,5-dihydroxyphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 113355600
(2,5-dimethylphenyl)-[(3S)-3-methoxypyrrolidin-1-yl]methanone
CID 166697905
(4-methoxypiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 110725274

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,6S,8R)-8-(4-methoxypiperidine-1-carbonyl)-3-azabicyclo[4.2.0]octane-3-carbonyl]-1,6-dimethylpyridin-4-one?
The IUPAC name of 2-[(1R,6S,8R)-8-(4-methoxypiperidine-1-carbonyl)-3-azabicyclo[4.2.0]octane-3-carbonyl]-1,6-dimethylpyridin-4-one (CID 169415364) is 2-[(1R,6S,8R)-8-(4-methoxypiperidine-1-carbonyl)-3-azabicyclo[4.2.0]octane-3-carbonyl]-1,6-dimethylpyridin-4-one.
What is the SMILES notation for 2-[(1R,6S,8R)-8-(4-methoxypiperidine-1-carbonyl)-3-azabicyclo[4.2.0]octane-3-carbonyl]-1,6-dimethylpyridin-4-one?
The canonical SMILES for 2-[(1R,6S,8R)-8-(4-methoxypiperidine-1-carbonyl)-3-azabicyclo[4.2.0]octane-3-carbonyl]-1,6-dimethylpyridin-4-one is COC1CCN(C(=O)[C@@H]2C[C@H]3CCN(C(=O)c4cc(=O)cc(C)n4C)C[C@H]32)CC1.
What is the InChIKey of 2-[(1R,6S,8R)-8-(4-methoxypiperidine-1-carbonyl)-3-azabicyclo[4.2.0]octane-3-carbonyl]-1,6-dimethylpyridin-4-one?
The InChIKey is QCNHDGAUVFLNDD-ATZDWAIDSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-14-10-16(26)12-20(23(14)2)22(28)25-7-4-15-11-18(19(15)13-25)21(27)24-8-5-17(29-3)6-9-24/h10,12,15,17-19H,4-9,11,13H2,1-3H3/t15-,18-,19-/m1/s1.
What are the key properties of 2-[(1R,6S,8R)-8-(4-methoxypiperidine-1-carbonyl)-3-azabicyclo[4.2.0]octane-3-carbonyl]-1,6-dimethylpyridin-4-one?
2-[(1R,6S,8R)-8-(4-methoxypiperidine-1-carbonyl)-3-azabicyclo[4.2.0]octane-3-carbonyl]-1,6-dimethylpyridin-4-one has a molecular weight of 401.51 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,6S,8R)-8-(4-methoxypiperidine-1-carbonyl)-3-azabicyclo[4.2.0]octane-3-carbonyl]-1,6-dimethylpyridin-4-one is sourced from PubChem (CID 169415364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).