1-[3-[4-hydroxy-1-(oxane-4-carbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-methylpropan-1-one

C19H29N5O4 — CID 156611161

IUPAC1-[3-[4-hydroxy-1-(oxane-4-carbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCn2c(nnc2C2CC(O)CN2C(=O)C2CCOCC2)C1
InChIInChI=1S/C19H29N5O4/c1-12(2)18(26)22-5-6-23-16(11-22)20-21-17(23)15-9-14(25)10-24(15)19(27)13-3-7-28-8-4-13/h12-15,25H,3-11H2,1-2H3
InChIKeyPTVQSOJJAHWHDM-UHFFFAOYSA-N
MW391.47 g/mol
LogP0.34
Rot. Bonds3

About 1-[3-[4-hydroxy-1-(oxane-4-carbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-methylpropan-1-one

1-[3-[4-hydroxy-1-(oxane-4-carbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-methylpropan-1-one (PubChem CID 156611161) has the molecular formula C19H29N5O4 and a molecular weight of 391.47 g/mol. Its IUPAC name is 1-[3-[4-hydroxy-1-(oxane-4-carbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-[4-hydroxy-1-(oxane-4-carbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-methylpropan-1-one
PubChem CID156611161
Molecular FormulaC19H29N5O4
Molecular Weight391.47 g/mol
Exact Mass391.22
IUPAC Name1-[3-[4-hydroxy-1-(oxane-4-carbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCn2c(nnc2C2CC(O)CN2C(=O)C2CCOCC2)C1
InChIInChI=1S/C19H29N5O4/c1-12(2)18(26)22-5-6-23-16(11-22)20-21-17(23)15-9-14(25)10-24(15)19(27)13-3-7-28-8-4-13/h12-15,25H,3-11H2,1-2H3
InChIKeyPTVQSOJJAHWHDM-UHFFFAOYSA-N
XLogP0.34
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[3-[4-hydroxy-1-(oxane-4-carbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-hydroxy-1-(oxane-4-carbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[3-[4-hydroxy-1-(oxane-4-carbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-methylpropan-1-one (CID 156611161) is 1-[3-[4-hydroxy-1-(oxane-4-carbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-[4-hydroxy-1-(oxane-4-carbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[3-[4-hydroxy-1-(oxane-4-carbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCn2c(nnc2C2CC(O)CN2C(=O)C2CCOCC2)C1.
What is the InChIKey of 1-[3-[4-hydroxy-1-(oxane-4-carbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-methylpropan-1-one?
The InChIKey is PTVQSOJJAHWHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O4/c1-12(2)18(26)22-5-6-23-16(11-22)20-21-17(23)15-9-14(25)10-24(15)19(27)13-3-7-28-8-4-13/h12-15,25H,3-11H2,1-2H3.
What are the key properties of 1-[3-[4-hydroxy-1-(oxane-4-carbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-methylpropan-1-one?
1-[3-[4-hydroxy-1-(oxane-4-carbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-methylpropan-1-one has a molecular weight of 391.47 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-hydroxy-1-(oxane-4-carbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-methylpropan-1-one is sourced from PubChem (CID 156611161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).