(8aR)-2-[(2R)-2-hydroxy-3-(4-phenylphenoxy)propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione

C22H24N2O4 — CID 97262724

IUPAC(8aR)-2-[(2R)-2-hydroxy-3-(4-phenylphenoxy)propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
SMILESO=C1[C@H]2CCCCN2C(=O)N1C[C@@H](O)COc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H24N2O4/c25-18(14-24-21(26)20-8-4-5-13-23(20)22(24)27)15-28-19-11-9-17(10-12-19)16-6-2-1-3-7-16/h1-3,6-7,9-12,18,20,25H,4-5,8,13-15H2/t18-,20-/m1/s1
InChIKeyVRXQKZRGHRZMNK-UYAOXDASSA-N
MW380.44 g/mol
LogP2.91
Rot. Bonds6

About (8aR)-2-[(2R)-2-hydroxy-3-(4-phenylphenoxy)propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione

(8aR)-2-[(2R)-2-hydroxy-3-(4-phenylphenoxy)propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione (PubChem CID 97262724) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is (8aR)-2-[(2R)-2-hydroxy-3-(4-phenylphenoxy)propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione.

Molecular Properties

Compound Name(8aR)-2-[(2R)-2-hydroxy-3-(4-phenylphenoxy)propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
PubChem CID97262724
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name(8aR)-2-[(2R)-2-hydroxy-3-(4-phenylphenoxy)propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
SMILESO=C1[C@H]2CCCCN2C(=O)N1C[C@@H](O)COc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H24N2O4/c25-18(14-24-21(26)20-8-4-5-13-23(20)22(24)27)15-28-19-11-9-17(10-12-19)16-6-2-1-3-7-16/h1-3,6-7,9-12,18,20,25H,4-5,8,13-15H2/t18-,20-/m1/s1
InChIKeyVRXQKZRGHRZMNK-UYAOXDASSA-N
XLogP2.91
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.91
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

(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-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 94797589
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-(4-chlorophenoxy)-2-hydroxypropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 92806988
(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)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 94784188
(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
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
(7aR)-2-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 94182311
(7aS)-2-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 95151463
(7aR)-2-[(2S)-3-(3-acetylphenoxy)-2-hydroxypropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 94017448
(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

Frequently Asked Questions

What is the IUPAC name of (8aR)-2-[(2R)-2-hydroxy-3-(4-phenylphenoxy)propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The IUPAC name of (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) is (8aR)-2-[(2R)-2-hydroxy-3-(4-phenylphenoxy)propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione.
What is the SMILES notation for (8aR)-2-[(2R)-2-hydroxy-3-(4-phenylphenoxy)propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The canonical SMILES for (8aR)-2-[(2R)-2-hydroxy-3-(4-phenylphenoxy)propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione is O=C1[C@H]2CCCCN2C(=O)N1C[C@@H](O)COc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (8aR)-2-[(2R)-2-hydroxy-3-(4-phenylphenoxy)propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The InChIKey is VRXQKZRGHRZMNK-UYAOXDASSA-N. The full InChI is InChI=1S/C22H24N2O4/c25-18(14-24-21(26)20-8-4-5-13-23(20)22(24)27)15-28-19-11-9-17(10-12-19)16-6-2-1-3-7-16/h1-3,6-7,9-12,18,20,25H,4-5,8,13-15H2/t18-,20-/m1/s1.
What are the key properties of (8aR)-2-[(2R)-2-hydroxy-3-(4-phenylphenoxy)propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
(8aR)-2-[(2R)-2-hydroxy-3-(4-phenylphenoxy)propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione has a molecular weight of 380.44 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-2-[(2R)-2-hydroxy-3-(4-phenylphenoxy)propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione is sourced from PubChem (CID 97262724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).