(7aR)-2-[[4-[[3-oxo-3-(4-propoxyphenyl)propyl]amino]phenyl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

C25H29N3O4 — CID 38112452

About (7aR)-2-[[4-[[3-oxo-3-(4-propoxyphenyl)propyl]amino]phenyl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

(7aR)-2-[[4-[[3-oxo-3-(4-propoxyphenyl)propyl]amino]phenyl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 38112452) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is (7aR)-2-[[4-[[3-oxo-3-(4-propoxyphenyl)propyl]amino]phenyl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

• Compound Name: (7aR)-2-[[4-[[3-oxo-3-(4-propoxyphenyl)propyl]amino]phenyl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
• PubChem CID: 38112452
• Molecular Formula: C25H29N3O4
• Molecular Weight: 435.52 g/mol
• Exact Mass: 435.22
• IUPAC Name: (7aR)-2-[[4-[[3-oxo-3-(4-propoxyphenyl)propyl]amino]phenyl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
• SMILES: CCCOc1ccc(C(=O)CCNc2ccc(CN3C(=O)[C@H]4CCCN4C3=O)cc2)cc1
• InChI: InChI=1S/C25H29N3O4/c1-2-16-32-21-11-7-19(8-12-21)23(29)13-14-26-20-9-5-18(6-10-20)17-28-24(30)22-4-3-15-27(22)25(28)31/h5-12,22,26H,2-4,13-17H2,1H3/t22-/m1/s1
• InChIKey: WMGWSBOQGYDNLL-JOCHJYFZSA-N
• XLogP: 4.09
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.52
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7aR)-2-[[4-[[3-oxo-3-(4-propoxyphenyl)propyl]amino]phenyl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?

The IUPAC name of (7aR)-2-[[4-[[3-oxo-3-(4-propoxyphenyl)propyl]amino]phenyl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 38112452) is (7aR)-2-[[4-[[3-oxo-3-(4-propoxyphenyl)propyl]amino]phenyl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

What is the SMILES notation for (7aR)-2-[[4-[[3-oxo-3-(4-propoxyphenyl)propyl]amino]phenyl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?

The canonical SMILES for (7aR)-2-[[4-[[3-oxo-3-(4-propoxyphenyl)propyl]amino]phenyl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is CCCOc1ccc(C(=O)CCNc2ccc(CN3C(=O)[C@H]4CCCN4C3=O)cc2)cc1.

What is the InChIKey of (7aR)-2-[[4-[[3-oxo-3-(4-propoxyphenyl)propyl]amino]phenyl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?

The InChIKey is WMGWSBOQGYDNLL-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-2-16-32-21-11-7-19(8-12-21)23(29)13-14-26-20-9-5-18(6-10-20)17-28-24(30)22-4-3-15-27(22)25(28)31/h5-12,22,26H,2-4,13-17H2,1H3/t22-/m1/s1.

What are the key properties of (7aR)-2-[[4-[[3-oxo-3-(4-propoxyphenyl)propyl]amino]phenyl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?

(7aR)-2-[[4-[[3-oxo-3-(4-propoxyphenyl)propyl]amino]phenyl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 435.52 g/mol, XLogP of 4.09, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7aR)-2-[[4-[[3-oxo-3-(4-propoxyphenyl)propyl]amino]phenyl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 38112452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).