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

C30H33N5O3 — CID 70993214

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

1-[(5S,8aS)-5-benzyl-7-[(2-methylphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea (PubChem CID 70993214) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is 1-[(5S,8aS)-5-benzyl-7-[(2-methylphenyl)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)-5-benzyl-7-[(2-methylphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea
• PubChem CID: 70993214
• Molecular Formula: C30H33N5O3
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.26
• IUPAC Name: 1-[(5S,8aS)-5-benzyl-7-[(2-methylphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea
• SMILES: Cc1ccccc1CN1C[C@H]2N(C(=O)CN2N(C)C(=O)NCc2ccccc2)[C@@H](Cc2ccccc2)C1=O
• InChI: InChI=1S/C30H33N5O3/c1-22-11-9-10-16-25(22)19-33-20-27-34(32(2)30(38)31-18-24-14-7-4-8-15-24)21-28(36)35(27)26(29(33)37)17-23-12-5-3-6-13-23/h3-16,26-27H,17-21H2,1-2H3,(H,31,38)/t26-,27+/m0/s1
• InChIKey: XSKSERBJWOZQGL-RRPNLBNLSA-N
• XLogP: 3.18
• TPSA: 76.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(5S,8aS)-5-benzyl-7-[(2-methylphenyl)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)-5-benzyl-7-[(2-methylphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea (CID 70993214) is 1-[(5S,8aS)-5-benzyl-7-[(2-methylphenyl)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)-5-benzyl-7-[(2-methylphenyl)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)-5-benzyl-7-[(2-methylphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea is Cc1ccccc1CN1C[C@H]2N(C(=O)CN2N(C)C(=O)NCc2ccccc2)[C@@H](Cc2ccccc2)C1=O.

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

The InChIKey is XSKSERBJWOZQGL-RRPNLBNLSA-N. The full InChI is InChI=1S/C30H33N5O3/c1-22-11-9-10-16-25(22)19-33-20-27-34(32(2)30(38)31-18-24-14-7-4-8-15-24)21-28(36)35(27)26(29(33)37)17-23-12-5-3-6-13-23/h3-16,26-27H,17-21H2,1-2H3,(H,31,38)/t26-,27+/m0/s1.

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

1-[(5S,8aS)-5-benzyl-7-[(2-methylphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea has a molecular weight of 511.63 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5S,8aS)-5-benzyl-7-[(2-methylphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea is sourced from PubChem (CID 70993214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).