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

C29H31N5O4 — CID 71132940

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

1-[(5S,8aS)-7-benzyl-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea (PubChem CID 71132940) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is 1-[(5S,8aS)-7-benzyl-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea.

Molecular Properties

• Compound Name: 1-[(5S,8aS)-7-benzyl-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea
• PubChem CID: 71132940
• Molecular Formula: C29H31N5O4
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.24
• IUPAC Name: 1-[(5S,8aS)-7-benzyl-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-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](Cc3ccc(O)cc3)C(=O)N(Cc3ccccc3)C[C@@H]21
• InChI: InChI=1S/C29H31N5O4/c1-31(29(38)30-17-22-8-4-2-5-9-22)33-20-27(36)34-25(16-21-12-14-24(35)15-13-21)28(37)32(19-26(33)34)18-23-10-6-3-7-11-23/h2-15,25-26,35H,16-20H2,1H3,(H,30,38)/t25-,26+/m0/s1
• InChIKey: LVBFPHXRUFDNCB-IZZNHLLZSA-N
• XLogP: 2.57
• TPSA: 96.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(5S,8aS)-7-benzyl-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea (CID 71132940) is 1-[(5S,8aS)-7-benzyl-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-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-benzyl-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea?

The canonical SMILES for 1-[(5S,8aS)-7-benzyl-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-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](Cc3ccc(O)cc3)C(=O)N(Cc3ccccc3)C[C@@H]21.

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

The InChIKey is LVBFPHXRUFDNCB-IZZNHLLZSA-N. The full InChI is InChI=1S/C29H31N5O4/c1-31(29(38)30-17-22-8-4-2-5-9-22)33-20-27(36)34-25(16-21-12-14-24(35)15-13-21)28(37)32(19-26(33)34)18-23-10-6-3-7-11-23/h2-15,25-26,35H,16-20H2,1H3,(H,30,38)/t25-,26+/m0/s1.

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

1-[(5S,8aS)-7-benzyl-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea has a molecular weight of 513.60 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5S,8aS)-7-benzyl-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea is sourced from PubChem (CID 71132940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).