(5R,7S,8R,8aS)-2-benzyl-7-hydroxy-5-(hydroxymethyl)-8-methyl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-3-one

C16H22N2O3 — CID 102185198

IUPAC(5R,7S,8R,8aS)-2-benzyl-7-hydroxy-5-(hydroxymethyl)-8-methyl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-3-one
SMILESC[C@@H]1[C@H]2CN(Cc3ccccc3)C(=O)N2[C@@H](CO)C[C@@H]1O
InChIInChI=1S/C16H22N2O3/c1-11-14-9-17(8-12-5-3-2-4-6-12)16(21)18(14)13(10-19)7-15(11)20/h2-6,11,13-15,19-20H,7-10H2,1H3/t11-,13-,14-,15+/m1/s1
InChIKeyNJOVZOMOZVGRIR-NGFQHRJXSA-N
MW290.36 g/mol
LogP1.05
Rot. Bonds3

About (5R,7S,8R,8aS)-2-benzyl-7-hydroxy-5-(hydroxymethyl)-8-methyl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-3-one

(5R,7S,8R,8aS)-2-benzyl-7-hydroxy-5-(hydroxymethyl)-8-methyl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-3-one (PubChem CID 102185198) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is (5R,7S,8R,8aS)-2-benzyl-7-hydroxy-5-(hydroxymethyl)-8-methyl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-3-one.

Molecular Properties

Compound Name(5R,7S,8R,8aS)-2-benzyl-7-hydroxy-5-(hydroxymethyl)-8-methyl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-3-one
PubChem CID102185198
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name(5R,7S,8R,8aS)-2-benzyl-7-hydroxy-5-(hydroxymethyl)-8-methyl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-3-one
SMILESC[C@@H]1[C@H]2CN(Cc3ccccc3)C(=O)N2[C@@H](CO)C[C@@H]1O
InChIInChI=1S/C16H22N2O3/c1-11-14-9-17(8-12-5-3-2-4-6-12)16(21)18(14)13(10-19)7-15(11)20/h2-6,11,13-15,19-20H,7-10H2,1H3/t11-,13-,14-,15+/m1/s1
InChIKeyNJOVZOMOZVGRIR-NGFQHRJXSA-N
XLogP1.05
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (5R,7S,8R,8aS)-2-benzyl-7-hydroxy-5-(hydroxymethyl)-8-methyl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,7S,8R,8aS)-2-benzyl-7-hydroxy-5-(hydroxymethyl)-8-methyl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-3-one?
The IUPAC name of (5R,7S,8R,8aS)-2-benzyl-7-hydroxy-5-(hydroxymethyl)-8-methyl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-3-one (CID 102185198) is (5R,7S,8R,8aS)-2-benzyl-7-hydroxy-5-(hydroxymethyl)-8-methyl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-3-one.
What is the SMILES notation for (5R,7S,8R,8aS)-2-benzyl-7-hydroxy-5-(hydroxymethyl)-8-methyl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-3-one?
The canonical SMILES for (5R,7S,8R,8aS)-2-benzyl-7-hydroxy-5-(hydroxymethyl)-8-methyl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-3-one is C[C@@H]1[C@H]2CN(Cc3ccccc3)C(=O)N2[C@@H](CO)C[C@@H]1O.
What is the InChIKey of (5R,7S,8R,8aS)-2-benzyl-7-hydroxy-5-(hydroxymethyl)-8-methyl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-3-one?
The InChIKey is NJOVZOMOZVGRIR-NGFQHRJXSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11-14-9-17(8-12-5-3-2-4-6-12)16(21)18(14)13(10-19)7-15(11)20/h2-6,11,13-15,19-20H,7-10H2,1H3/t11-,13-,14-,15+/m1/s1.
What are the key properties of (5R,7S,8R,8aS)-2-benzyl-7-hydroxy-5-(hydroxymethyl)-8-methyl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-3-one?
(5R,7S,8R,8aS)-2-benzyl-7-hydroxy-5-(hydroxymethyl)-8-methyl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-3-one has a molecular weight of 290.36 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S,8R,8aS)-2-benzyl-7-hydroxy-5-(hydroxymethyl)-8-methyl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 102185198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).