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

C31H32N8O3 — CID 89305584

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

1-[(5S,8aS)-7-[(1-methylbenzotriazol-5-yl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea (PubChem CID 89305584) has the molecular formula C31H32N8O3 and a molecular weight of 564.65 g/mol. Its IUPAC name is 1-[(5S,8aS)-7-[(1-methylbenzotriazol-5-yl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea.

Molecular Properties

• Compound Name: 1-[(5S,8aS)-7-[(1-methylbenzotriazol-5-yl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea
• PubChem CID: 89305584
• Molecular Formula: C31H32N8O3
• Molecular Weight: 564.65 g/mol
• Exact Mass: 564.26
• IUPAC Name: 1-[(5S,8aS)-7-[(1-methylbenzotriazol-5-yl)methyl]-3,6-dioxo-5-phenyl-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](c3ccccc3)C(=O)N(Cc3ccc4c(c3)nnn4C)C[C@@H]21
• InChI: InChI=1S/C31H32N8O3/c1-3-16-37(31(42)32-18-22-10-6-4-7-11-22)38-21-28(40)39-27(38)20-36(30(41)29(39)24-12-8-5-9-13-24)19-23-14-15-26-25(17-23)33-34-35(26)2/h3-15,17,27,29H,1,16,18-21H2,2H3,(H,32,42)/t27-,29+/m1/s1
• InChIKey: KWCVUQGFVPOYPL-PXJZQJOASA-N
• XLogP: 2.83
• TPSA: 106.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.65
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(5S,8aS)-7-[(1-methylbenzotriazol-5-yl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea (CID 89305584) is 1-[(5S,8aS)-7-[(1-methylbenzotriazol-5-yl)methyl]-3,6-dioxo-5-phenyl-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)-7-[(1-methylbenzotriazol-5-yl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea?

The canonical SMILES for 1-[(5S,8aS)-7-[(1-methylbenzotriazol-5-yl)methyl]-3,6-dioxo-5-phenyl-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](c3ccccc3)C(=O)N(Cc3ccc4c(c3)nnn4C)C[C@@H]21.

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

The InChIKey is KWCVUQGFVPOYPL-PXJZQJOASA-N. The full InChI is InChI=1S/C31H32N8O3/c1-3-16-37(31(42)32-18-22-10-6-4-7-11-22)38-21-28(40)39-27(38)20-36(30(41)29(39)24-12-8-5-9-13-24)19-23-14-15-26-25(17-23)33-34-35(26)2/h3-15,17,27,29H,1,16,18-21H2,2H3,(H,32,42)/t27-,29+/m1/s1.

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

1-[(5S,8aS)-7-[(1-methylbenzotriazol-5-yl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea has a molecular weight of 564.65 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5S,8aS)-7-[(1-methylbenzotriazol-5-yl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea is sourced from PubChem (CID 89305584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).