[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[6-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone

C22H24N4O3 — CID 51853158

IUPAC[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[6-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCN4CCC[C@H]4C3)c3c(C)noc3n2)cc1
InChIInChI=1S/C22H24N4O3/c1-14-20-18(22(27)26-11-10-25-9-3-4-16(25)13-26)12-19(23-21(20)29-24-14)15-5-7-17(28-2)8-6-15/h5-8,12,16H,3-4,9-11,13H2,1-2H3/t16-/m0/s1
InChIKeyQHVAZSRHWPSRTA-INIZCTEOSA-N
MW392.46 g/mol
LogP3.13
Rot. Bonds3

About [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[6-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone

[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[6-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone (PubChem CID 51853158) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[6-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone.

Molecular Properties

Compound Name[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[6-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
PubChem CID51853158
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[6-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCN4CCC[C@H]4C3)c3c(C)noc3n2)cc1
InChIInChI=1S/C22H24N4O3/c1-14-20-18(22(27)26-11-10-25-9-3-4-16(25)13-26)12-19(23-21(20)29-24-14)15-5-7-17(28-2)8-6-15/h5-8,12,16H,3-4,9-11,13H2,1-2H3/t16-/m0/s1
InChIKeyQHVAZSRHWPSRTA-INIZCTEOSA-N
XLogP3.13
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[6-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone with MolForge

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Related Compounds

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[3-methyl-6-(1-methylpyrazol-4-yl)-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
CID 44824807
[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
CID 51853281
[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone
CID 92628344
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[1,3-dimethyl-6-(4-methylphenyl)pyrazolo[5,4-b]pyridin-4-yl]methanone
CID 44821447
[3-(1-aminoethyl)piperidin-1-yl]-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
CID 119593321
[4-(3-chlorophenyl)piperazin-1-yl]-[6-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
CID 44821884
[6-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 44821844
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[6-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
CID 44822021
(4-aminopiperidin-1-yl)-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone;hydrochloride
CID 119373432
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
CID 24606714
[6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]-(2-methylmorpholin-4-yl)methanone
CID 51302466
[4-(ethylaminomethyl)piperidin-1-yl]-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
CID 119644806

Frequently Asked Questions

What is the IUPAC name of [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[6-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone?
The IUPAC name of [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[6-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone (CID 51853158) is [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[6-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone.
What is the SMILES notation for [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[6-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone?
The canonical SMILES for [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[6-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone is COc1ccc(-c2cc(C(=O)N3CCN4CCC[C@H]4C3)c3c(C)noc3n2)cc1.
What is the InChIKey of [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[6-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone?
The InChIKey is QHVAZSRHWPSRTA-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-14-20-18(22(27)26-11-10-25-9-3-4-16(25)13-26)12-19(23-21(20)29-24-14)15-5-7-17(28-2)8-6-15/h5-8,12,16H,3-4,9-11,13H2,1-2H3/t16-/m0/s1.
What are the key properties of [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[6-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone?
[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[6-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone has a molecular weight of 392.46 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[6-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone is sourced from PubChem (CID 51853158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).