(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

C19H26N2O4 — CID 52541592

IUPAC(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
SMILESCC(C)c1ccccc1OC[C@H](O)CN1C(=O)[C@@H]2CCCCN2C1=O
InChIInChI=1S/C19H26N2O4/c1-13(2)15-7-3-4-9-17(15)25-12-14(22)11-21-18(23)16-8-5-6-10-20(16)19(21)24/h3-4,7,9,13-14,16,22H,5-6,8,10-12H2,1-2H3/t14-,16+/m1/s1
InChIKeyBOQFRTRVZTVNAA-ZBFHGGJFSA-N
MW346.43 g/mol
LogP2.37
Rot. Bonds6

About (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

(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 (PubChem CID 52541592) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID52541592
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name(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
SMILESCC(C)c1ccccc1OC[C@H](O)CN1C(=O)[C@@H]2CCCCN2C1=O
InChIInChI=1S/C19H26N2O4/c1-13(2)15-7-3-4-9-17(15)25-12-14(22)11-21-18(23)16-8-5-6-10-20(16)19(21)24/h3-4,7,9,13-14,16,22H,5-6,8,10-12H2,1-2H3/t14-,16+/m1/s1
InChIKeyBOQFRTRVZTVNAA-ZBFHGGJFSA-N
XLogP2.37
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.37
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-[(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)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 94183434
(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
(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
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
(8aR)-2-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 94825862
(3aR,7aS)-2-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51642300
1-(2-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3488317
2-[2-hydroxy-3-[(2-methoxyphenyl)methoxy]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 42926668
3-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-1-methylimidazolidine-2,4-dione
CID 18086840

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)c1ccccc1OC[C@H](O)CN1C(=O)[C@@H]2CCCCN2C1=O.
What is the InChIKey of (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?
The InChIKey is BOQFRTRVZTVNAA-ZBFHGGJFSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-13(2)15-7-3-4-9-17(15)25-12-14(22)11-21-18(23)16-8-5-6-10-20(16)19(21)24/h3-4,7,9,13-14,16,22H,5-6,8,10-12H2,1-2H3/t14-,16+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 346.43 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 52541592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).