1-[(5S,8aS)-5-benzyl-7-[[2-(dimethylamino)phenyl]methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea

C33H38N6O3 — CID 89168754

About 1-[(5S,8aS)-5-benzyl-7-[[2-(dimethylamino)phenyl]methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea

1-[(5S,8aS)-5-benzyl-7-[[2-(dimethylamino)phenyl]methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea (PubChem CID 89168754) has the molecular formula C33H38N6O3 and a molecular weight of 566.71 g/mol. Its IUPAC name is 1-[(5S,8aS)-5-benzyl-7-[[2-(dimethylamino)phenyl]methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea.

Molecular Properties

• Compound Name: 1-[(5S,8aS)-5-benzyl-7-[[2-(dimethylamino)phenyl]methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea
• PubChem CID: 89168754
• Molecular Formula: C33H38N6O3
• Molecular Weight: 566.71 g/mol
• Exact Mass: 566.30
• IUPAC Name: 1-[(5S,8aS)-5-benzyl-7-[[2-(dimethylamino)phenyl]methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea
• SMILES: C=CCN(C(=O)NCc1ccccc1)N1CC(=O)N2[C@@H](Cc3ccccc3)C(=O)N(Cc3ccccc3N(C)C)C[C@@H]21
• InChI: InChI=1S/C33H38N6O3/c1-4-19-37(33(42)34-21-26-15-9-6-10-16-26)38-24-31(40)39-29(20-25-13-7-5-8-14-25)32(41)36(23-30(38)39)22-27-17-11-12-18-28(27)35(2)3/h4-18,29-30H,1,19-24H2,2-3H3,(H,34,42)/t29-,30+/m0/s1
• InChIKey: JQVDDHUYMDZTRQ-XZWHSSHBSA-N
• XLogP: 3.49
• TPSA: 79.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.71
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(5S,8aS)-5-benzyl-7-[[2-(dimethylamino)phenyl]methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea?

The IUPAC name of 1-[(5S,8aS)-5-benzyl-7-[[2-(dimethylamino)phenyl]methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea (CID 89168754) is 1-[(5S,8aS)-5-benzyl-7-[[2-(dimethylamino)phenyl]methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea.

What is the SMILES notation for 1-[(5S,8aS)-5-benzyl-7-[[2-(dimethylamino)phenyl]methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea?

The canonical SMILES for 1-[(5S,8aS)-5-benzyl-7-[[2-(dimethylamino)phenyl]methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea is C=CCN(C(=O)NCc1ccccc1)N1CC(=O)N2[C@@H](Cc3ccccc3)C(=O)N(Cc3ccccc3N(C)C)C[C@@H]21.

What is the InChIKey of 1-[(5S,8aS)-5-benzyl-7-[[2-(dimethylamino)phenyl]methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea?

The InChIKey is JQVDDHUYMDZTRQ-XZWHSSHBSA-N. The full InChI is InChI=1S/C33H38N6O3/c1-4-19-37(33(42)34-21-26-15-9-6-10-16-26)38-24-31(40)39-29(20-25-13-7-5-8-14-25)32(41)36(23-30(38)39)22-27-17-11-12-18-28(27)35(2)3/h4-18,29-30H,1,19-24H2,2-3H3,(H,34,42)/t29-,30+/m0/s1.

What are the key properties of 1-[(5S,8aS)-5-benzyl-7-[[2-(dimethylamino)phenyl]methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea?

1-[(5S,8aS)-5-benzyl-7-[[2-(dimethylamino)phenyl]methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea has a molecular weight of 566.71 g/mol, XLogP of 3.49, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5S,8aS)-5-benzyl-7-[[2-(dimethylamino)phenyl]methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea is sourced from PubChem (CID 89168754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).