(8aS)-2-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione

C18H24N2O4 — CID 94784188

IUPAC(8aS)-2-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
SMILESCc1cccc(C)c1OC[C@H](O)CN1C(=O)[C@@H]2CCCCN2C1=O
InChIInChI=1S/C18H24N2O4/c1-12-6-5-7-13(2)16(12)24-11-14(21)10-20-17(22)15-8-3-4-9-19(15)18(20)23/h5-7,14-15,21H,3-4,8-11H2,1-2H3/t14-,15+/m1/s1
InChIKeyNCWBQNMKWNHLQD-CABCVRRESA-N
MW332.40 g/mol
LogP1.86
Rot. Bonds5

About (8aS)-2-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione

(8aS)-2-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione (PubChem CID 94784188) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is (8aS)-2-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione.

Molecular Properties

Compound Name(8aS)-2-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
PubChem CID94784188
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name(8aS)-2-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
SMILESCc1cccc(C)c1OC[C@H](O)CN1C(=O)[C@@H]2CCCCN2C1=O
InChIInChI=1S/C18H24N2O4/c1-12-6-5-7-13(2)16(12)24-11-14(21)10-20-17(22)15-8-3-4-9-19(15)18(20)23/h5-7,14-15,21H,3-4,8-11H2,1-2H3/t14-,15+/m1/s1
InChIKeyNCWBQNMKWNHLQD-CABCVRRESA-N
XLogP1.86
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

2-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 47015597
(8aS)-2-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 94797589
(8aR)-2-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 94796145
(8aS)-2-[(2R)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 94183434
(8aR)-2-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 94825862
(8aS)-2-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 52541592
(8aR)-2-[(2R)-2-hydroxy-3-(4-phenylphenoxy)propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 97262724
2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 47015600
(7aR)-2-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 94182311
(7aR)-2-[(2S)-3-(3-acetylphenoxy)-2-hydroxypropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 94017448
(7aR)-2-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 92806988
(7aS)-2-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 95151463

Frequently Asked Questions

What is the IUPAC name of (8aS)-2-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The IUPAC name of (8aS)-2-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione (CID 94784188) is (8aS)-2-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione.
What is the SMILES notation for (8aS)-2-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The canonical SMILES for (8aS)-2-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione is Cc1cccc(C)c1OC[C@H](O)CN1C(=O)[C@@H]2CCCCN2C1=O.
What is the InChIKey of (8aS)-2-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The InChIKey is NCWBQNMKWNHLQD-CABCVRRESA-N. The full InChI is InChI=1S/C18H24N2O4/c1-12-6-5-7-13(2)16(12)24-11-14(21)10-20-17(22)15-8-3-4-9-19(15)18(20)23/h5-7,14-15,21H,3-4,8-11H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of (8aS)-2-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
(8aS)-2-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione has a molecular weight of 332.40 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-2-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione is sourced from PubChem (CID 94784188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).