(4aR,7aS)-6-methyl-1-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one

C19H20N6O — CID 166323517

IUPAC(4aR,7aS)-6-methyl-1-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one
SMILESCN1C[C@@H]2[C@@H](CCCN2c2cc(-c3ccccc3)n3ncnc3n2)C1=O
InChIInChI=1S/C19H20N6O/c1-23-11-16-14(18(23)26)8-5-9-24(16)17-10-15(13-6-3-2-4-7-13)25-19(22-17)20-12-21-25/h2-4,6-7,10,12,14,16H,5,8-9,11H2,1H3/t14-,16-/m1/s1
InChIKeyJMBDKWIKKMULOZ-GDBMZVCRSA-N
MW348.41 g/mol
LogP1.85
Rot. Bonds2

About (4aR,7aS)-6-methyl-1-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one

(4aR,7aS)-6-methyl-1-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 166323517) has the molecular formula C19H20N6O and a molecular weight of 348.41 g/mol. Its IUPAC name is (4aR,7aS)-6-methyl-1-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(4aR,7aS)-6-methyl-1-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one
PubChem CID166323517
Molecular FormulaC19H20N6O
Molecular Weight348.41 g/mol
Exact Mass348.17
IUPAC Name(4aR,7aS)-6-methyl-1-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one
SMILESCN1C[C@@H]2[C@@H](CCCN2c2cc(-c3ccccc3)n3ncnc3n2)C1=O
InChIInChI=1S/C19H20N6O/c1-23-11-16-14(18(23)26)8-5-9-24(16)17-10-15(13-6-3-2-4-7-13)25-19(22-17)20-12-21-25/h2-4,6-7,10,12,14,16H,5,8-9,11H2,1H3/t14-,16-/m1/s1
InChIKeyJMBDKWIKKMULOZ-GDBMZVCRSA-N
XLogP1.85
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aR,7aS)-6-methyl-1-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-methyl-1-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (4aR,7aS)-6-methyl-1-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one (CID 166323517) is (4aR,7aS)-6-methyl-1-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (4aR,7aS)-6-methyl-1-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (4aR,7aS)-6-methyl-1-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one is CN1C[C@@H]2[C@@H](CCCN2c2cc(-c3ccccc3)n3ncnc3n2)C1=O.
What is the InChIKey of (4aR,7aS)-6-methyl-1-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one?
The InChIKey is JMBDKWIKKMULOZ-GDBMZVCRSA-N. The full InChI is InChI=1S/C19H20N6O/c1-23-11-16-14(18(23)26)8-5-9-24(16)17-10-15(13-6-3-2-4-7-13)25-19(22-17)20-12-21-25/h2-4,6-7,10,12,14,16H,5,8-9,11H2,1H3/t14-,16-/m1/s1.
What are the key properties of (4aR,7aS)-6-methyl-1-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one?
(4aR,7aS)-6-methyl-1-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 348.41 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-methyl-1-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 166323517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).