1-[(5S,8aS)-5-benzyl-7-[(3-chloro-2-morpholin-4-ylphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea

C35H39ClN6O4 — CID 89305493

About 1-[(5S,8aS)-5-benzyl-7-[(3-chloro-2-morpholin-4-ylphenyl)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-[(3-chloro-2-morpholin-4-ylphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea (PubChem CID 89305493) has the molecular formula C35H39ClN6O4 and a molecular weight of 643.19 g/mol. Its IUPAC name is 1-[(5S,8aS)-5-benzyl-7-[(3-chloro-2-morpholin-4-ylphenyl)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-[(3-chloro-2-morpholin-4-ylphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea
• PubChem CID: 89305493
• Molecular Formula: C35H39ClN6O4
• Molecular Weight: 643.19 g/mol
• Exact Mass: 642.27
• IUPAC Name: 1-[(5S,8aS)-5-benzyl-7-[(3-chloro-2-morpholin-4-ylphenyl)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(Cc3cccc(Cl)c3N3CCOCC3)C[C@@H]21
• InChI: InChI=1S/C35H39ClN6O4/c1-2-16-40(35(45)37-22-27-12-7-4-8-13-27)41-25-32(43)42-30(21-26-10-5-3-6-11-26)34(44)39(24-31(41)42)23-28-14-9-15-29(36)33(28)38-17-19-46-20-18-38/h2-15,30-31H,1,16-25H2,(H,37,45)/t30-,31+/m0/s1
• InChIKey: ANDUBHWOCVMGMP-IOWSJCHKSA-N
• XLogP: 3.91
• TPSA: 88.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.19
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(3-chloro-2-morpholin-4-ylphenyl)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-[(3-chloro-2-morpholin-4-ylphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea (CID 89305493) is 1-[(5S,8aS)-5-benzyl-7-[(3-chloro-2-morpholin-4-ylphenyl)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-[(3-chloro-2-morpholin-4-ylphenyl)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-[(3-chloro-2-morpholin-4-ylphenyl)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(Cc3cccc(Cl)c3N3CCOCC3)C[C@@H]21.

What is the InChIKey of 1-[(5S,8aS)-5-benzyl-7-[(3-chloro-2-morpholin-4-ylphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea?

The InChIKey is ANDUBHWOCVMGMP-IOWSJCHKSA-N. The full InChI is InChI=1S/C35H39ClN6O4/c1-2-16-40(35(45)37-22-27-12-7-4-8-13-27)41-25-32(43)42-30(21-26-10-5-3-6-11-26)34(44)39(24-31(41)42)23-28-14-9-15-29(36)33(28)38-17-19-46-20-18-38/h2-15,30-31H,1,16-25H2,(H,37,45)/t30-,31+/m0/s1.

What are the key properties of 1-[(5S,8aS)-5-benzyl-7-[(3-chloro-2-morpholin-4-ylphenyl)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-[(3-chloro-2-morpholin-4-ylphenyl)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 643.19 g/mol, XLogP of 3.91, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5S,8aS)-5-benzyl-7-[(3-chloro-2-morpholin-4-ylphenyl)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 89305493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).