1-[(5S,8aS)-5-[[4-(methylamino)phenyl]methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1,3-dimethylurea

C28H32N6O3 — CID 71132981

About 1-[(5S,8aS)-5-[[4-(methylamino)phenyl]methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1,3-dimethylurea

1-[(5S,8aS)-5-[[4-(methylamino)phenyl]methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1,3-dimethylurea (PubChem CID 71132981) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is 1-[(5S,8aS)-5-[[4-(methylamino)phenyl]methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1,3-dimethylurea.

Molecular Properties

• Compound Name: 1-[(5S,8aS)-5-[[4-(methylamino)phenyl]methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1,3-dimethylurea
• PubChem CID: 71132981
• Molecular Formula: C28H32N6O3
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.25
• IUPAC Name: 1-[(5S,8aS)-5-[[4-(methylamino)phenyl]methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1,3-dimethylurea
• SMILES: CNC(=O)N(C)N1CC(=O)N2[C@@H](Cc3ccc(NC)cc3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21
• InChI: InChI=1S/C28H32N6O3/c1-29-22-13-11-19(12-14-22)15-24-27(36)32(16-21-9-6-8-20-7-4-5-10-23(20)21)17-25-33(18-26(35)34(24)25)31(3)28(37)30-2/h4-14,24-25,29H,15-18H2,1-3H3,(H,30,37)/t24-,25+/m0/s1
• InChIKey: ZLVSZLZWBSVALQ-LOSJGSFVSA-N
• XLogP: 2.49
• TPSA: 88.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(5S,8aS)-5-[[4-(methylamino)phenyl]methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1,3-dimethylurea (CID 71132981) is 1-[(5S,8aS)-5-[[4-(methylamino)phenyl]methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1,3-dimethylurea.

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

The canonical SMILES for 1-[(5S,8aS)-5-[[4-(methylamino)phenyl]methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1,3-dimethylurea is CNC(=O)N(C)N1CC(=O)N2[C@@H](Cc3ccc(NC)cc3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21.

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

The InChIKey is ZLVSZLZWBSVALQ-LOSJGSFVSA-N. The full InChI is InChI=1S/C28H32N6O3/c1-29-22-13-11-19(12-14-22)15-24-27(36)32(16-21-9-6-8-20-7-4-5-10-23(20)21)17-25-33(18-26(35)34(24)25)31(3)28(37)30-2/h4-14,24-25,29H,15-18H2,1-3H3,(H,30,37)/t24-,25+/m0/s1.

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

1-[(5S,8aS)-5-[[4-(methylamino)phenyl]methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1,3-dimethylurea has a molecular weight of 500.60 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5S,8aS)-5-[[4-(methylamino)phenyl]methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1,3-dimethylurea is sourced from PubChem (CID 71132981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).