1-[(5S,8aS)-7-[(3-bromophenyl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea

C31H34BrN5O4 — CID 71137692

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

1-[(5S,8aS)-7-[(3-bromophenyl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea (PubChem CID 71137692) has the molecular formula C31H34BrN5O4 and a molecular weight of 620.55 g/mol. Its IUPAC name is 1-[(5S,8aS)-7-[(3-bromophenyl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea.

Molecular Properties

• Compound Name: 1-[(5S,8aS)-7-[(3-bromophenyl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea
• PubChem CID: 71137692
• Molecular Formula: C31H34BrN5O4
• Molecular Weight: 620.55 g/mol
• Exact Mass: 619.18
• IUPAC Name: 1-[(5S,8aS)-7-[(3-bromophenyl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea
• SMILES: CCCN(C(=O)NCc1ccccc1)N1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc(Br)c3)C[C@@H]21
• InChI: InChI=1S/C31H34BrN5O4/c1-2-15-35(31(41)33-18-23-7-4-3-5-8-23)36-21-29(39)37-27(17-22-11-13-26(38)14-12-22)30(40)34(20-28(36)37)19-24-9-6-10-25(32)16-24/h3-14,16,27-28,38H,2,15,17-21H2,1H3,(H,33,41)/t27-,28+/m0/s1
• InChIKey: UGOWKIZWVPLICA-WUFINQPMSA-N
• XLogP: 4.12
• TPSA: 96.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.55
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(5S,8aS)-7-[(3-bromophenyl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea (CID 71137692) is 1-[(5S,8aS)-7-[(3-bromophenyl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea.

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

The canonical SMILES for 1-[(5S,8aS)-7-[(3-bromophenyl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea is CCCN(C(=O)NCc1ccccc1)N1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc(Br)c3)C[C@@H]21.

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

The InChIKey is UGOWKIZWVPLICA-WUFINQPMSA-N. The full InChI is InChI=1S/C31H34BrN5O4/c1-2-15-35(31(41)33-18-23-7-4-3-5-8-23)36-21-29(39)37-27(17-22-11-13-26(38)14-12-22)30(40)34(20-28(36)37)19-24-9-6-10-25(32)16-24/h3-14,16,27-28,38H,2,15,17-21H2,1H3,(H,33,41)/t27-,28+/m0/s1.

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

1-[(5S,8aS)-7-[(3-bromophenyl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea has a molecular weight of 620.55 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5S,8aS)-7-[(3-bromophenyl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea is sourced from PubChem (CID 71137692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).