1-[(5S,8aS)-7-[(3,4-dichlorophenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea

C28H27Cl2N5O3 — CID 71189375

About 1-[(5S,8aS)-7-[(3,4-dichlorophenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea

1-[(5S,8aS)-7-[(3,4-dichlorophenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea (PubChem CID 71189375) has the molecular formula C28H27Cl2N5O3 and a molecular weight of 552.46 g/mol. Its IUPAC name is 1-[(5S,8aS)-7-[(3,4-dichlorophenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea.

Molecular Properties

• Compound Name: 1-[(5S,8aS)-7-[(3,4-dichlorophenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea
• PubChem CID: 71189375
• Molecular Formula: C28H27Cl2N5O3
• Molecular Weight: 552.46 g/mol
• Exact Mass: 551.15
• IUPAC Name: 1-[(5S,8aS)-7-[(3,4-dichlorophenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea
• SMILES: CN(C(=O)NCc1ccccc1)N1CC(=O)N2[C@@H](c3ccccc3)C(=O)N(Cc3ccc(Cl)c(Cl)c3)C[C@@H]21
• InChI: InChI=1S/C28H27Cl2N5O3/c1-32(28(38)31-15-19-8-4-2-5-9-19)34-18-25(36)35-24(34)17-33(16-20-12-13-22(29)23(30)14-20)27(37)26(35)21-10-6-3-7-11-21/h2-14,24,26H,15-18H2,1H3,(H,31,38)/t24-,26+/m1/s1
• InChIKey: KCRZIHNQSSBQEQ-RSXGOPAZSA-N
• XLogP: 4.30
• TPSA: 76.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.46
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(5S,8aS)-7-[(3,4-dichlorophenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea?

The IUPAC name of 1-[(5S,8aS)-7-[(3,4-dichlorophenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea (CID 71189375) is 1-[(5S,8aS)-7-[(3,4-dichlorophenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea.

What is the SMILES notation for 1-[(5S,8aS)-7-[(3,4-dichlorophenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea?

The canonical SMILES for 1-[(5S,8aS)-7-[(3,4-dichlorophenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea is CN(C(=O)NCc1ccccc1)N1CC(=O)N2[C@@H](c3ccccc3)C(=O)N(Cc3ccc(Cl)c(Cl)c3)C[C@@H]21.

What is the InChIKey of 1-[(5S,8aS)-7-[(3,4-dichlorophenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea?

The InChIKey is KCRZIHNQSSBQEQ-RSXGOPAZSA-N. The full InChI is InChI=1S/C28H27Cl2N5O3/c1-32(28(38)31-15-19-8-4-2-5-9-19)34-18-25(36)35-24(34)17-33(16-20-12-13-22(29)23(30)14-20)27(37)26(35)21-10-6-3-7-11-21/h2-14,24,26H,15-18H2,1H3,(H,31,38)/t24-,26+/m1/s1.

What are the key properties of 1-[(5S,8aS)-7-[(3,4-dichlorophenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea?

1-[(5S,8aS)-7-[(3,4-dichlorophenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea has a molecular weight of 552.46 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5S,8aS)-7-[(3,4-dichlorophenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea is sourced from PubChem (CID 71189375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).