1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one

C18H24N4O2 — CID 56819252

IUPAC1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
SMILESCc1nc2ccnn2c(C)c1CCC(=O)N1CCOC2CCCC21
InChIInChI=1S/C18H24N4O2/c1-12-14(13(2)22-17(20-12)8-9-19-22)6-7-18(23)21-10-11-24-16-5-3-4-15(16)21/h8-9,15-16H,3-7,10-11H2,1-2H3
InChIKeyJXKLTTPYDIRNHH-UHFFFAOYSA-N
MW328.42 g/mol
LogP2.06
Rot. Bonds3

About 1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one

1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one (PubChem CID 56819252) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one.

Molecular Properties

Compound Name1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
PubChem CID56819252
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
SMILESCc1nc2ccnn2c(C)c1CCC(=O)N1CCOC2CCCC21
InChIInChI=1S/C18H24N4O2/c1-12-14(13(2)22-17(20-12)8-9-19-22)6-7-18(23)21-10-11-24-16-5-3-4-15(16)21/h8-9,15-16H,3-7,10-11H2,1-2H3
InChIKeyJXKLTTPYDIRNHH-UHFFFAOYSA-N
XLogP2.06
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one?
The IUPAC name of 1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one (CID 56819252) is 1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one.
What is the SMILES notation for 1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one?
The canonical SMILES for 1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one is Cc1nc2ccnn2c(C)c1CCC(=O)N1CCOC2CCCC21.
What is the InChIKey of 1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one?
The InChIKey is JXKLTTPYDIRNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-12-14(13(2)22-17(20-12)8-9-19-22)6-7-18(23)21-10-11-24-16-5-3-4-15(16)21/h8-9,15-16H,3-7,10-11H2,1-2H3.
What are the key properties of 1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one?
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one has a molecular weight of 328.42 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one is sourced from PubChem (CID 56819252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).