(3S,7aS)-3-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one

C21H25N3O2 — CID 7086308

About (3S,7aS)-3-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one

(3S,7aS)-3-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (PubChem CID 7086308) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is (3S,7aS)-3-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one.

Molecular Properties

• Compound Name: (3S,7aS)-3-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
• PubChem CID: 7086308
• Molecular Formula: C21H25N3O2
• Molecular Weight: 351.45 g/mol
• Exact Mass: 351.19
• IUPAC Name: (3S,7aS)-3-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
• SMILES: COc1ccc(N2C(=O)[C@@H]3CCCN3[C@@H]2c2ccc(N(C)C)cc2)cc1
• InChI: InChI=1S/C21H25N3O2/c1-22(2)16-8-6-15(7-9-16)20-23-14-4-5-19(23)21(25)24(20)17-10-12-18(26-3)13-11-17/h6-13,19-20H,4-5,14H2,1-3H3/t19-,20-/m0/s1
• InChIKey: SIAFABUZRKQTEN-PMACEKPBSA-N
• XLogP: 3.27
• TPSA: 36.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.45
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,7aS)-3-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?

The IUPAC name of (3S,7aS)-3-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (CID 7086308) is (3S,7aS)-3-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one.

What is the SMILES notation for (3S,7aS)-3-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?

The canonical SMILES for (3S,7aS)-3-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is COc1ccc(N2C(=O)[C@@H]3CCCN3[C@@H]2c2ccc(N(C)C)cc2)cc1.

What is the InChIKey of (3S,7aS)-3-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?

The InChIKey is SIAFABUZRKQTEN-PMACEKPBSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-22(2)16-8-6-15(7-9-16)20-23-14-4-5-19(23)21(25)24(20)17-10-12-18(26-3)13-11-17/h6-13,19-20H,4-5,14H2,1-3H3/t19-,20-/m0/s1.

What are the key properties of (3S,7aS)-3-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?

(3S,7aS)-3-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one has a molecular weight of 351.45 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7aS)-3-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is sourced from PubChem (CID 7086308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).