(8aR)-2-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione

C18H25N3O3 — CID 100676557

About (8aR)-2-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione

(8aR)-2-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione (PubChem CID 100676557) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is (8aR)-2-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione.

Molecular Properties

• Compound Name: (8aR)-2-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
• PubChem CID: 100676557
• Molecular Formula: C18H25N3O3
• Molecular Weight: 331.42 g/mol
• Exact Mass: 331.19
• IUPAC Name: (8aR)-2-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
• SMILES: COc1ccc([C@H](CN2C(=O)[C@H]3CCCCN3C2=O)N(C)C)cc1
• InChI: InChI=1S/C18H25N3O3/c1-19(2)16(13-7-9-14(24-3)10-8-13)12-21-17(22)15-6-4-5-11-20(15)18(21)23/h7-10,15-16H,4-6,11-12H2,1-3H3/t15-,16+/m1/s1
• InChIKey: HOPKELWCFUZJRE-CVEARBPZSA-N
• XLogP: 2.11
• TPSA: 53.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.42
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8aR)-2-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?

The IUPAC name of (8aR)-2-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione (CID 100676557) is (8aR)-2-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione.

What is the SMILES notation for (8aR)-2-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?

The canonical SMILES for (8aR)-2-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione is COc1ccc([C@H](CN2C(=O)[C@H]3CCCCN3C2=O)N(C)C)cc1.

What is the InChIKey of (8aR)-2-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?

The InChIKey is HOPKELWCFUZJRE-CVEARBPZSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-19(2)16(13-7-9-14(24-3)10-8-13)12-21-17(22)15-6-4-5-11-20(15)18(21)23/h7-10,15-16H,4-6,11-12H2,1-3H3/t15-,16+/m1/s1.

What are the key properties of (8aR)-2-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?

(8aR)-2-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione has a molecular weight of 331.42 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8aR)-2-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione is sourced from PubChem (CID 100676557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).