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

C30H33N5O5 — CID 71137676

About 1-[(5S,8aS)-7-[(3,4-dimethoxyphenyl)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-dimethoxyphenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea (PubChem CID 71137676) has the molecular formula C30H33N5O5 and a molecular weight of 543.62 g/mol. Its IUPAC name is 1-[(5S,8aS)-7-[(3,4-dimethoxyphenyl)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-dimethoxyphenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea
• PubChem CID: 71137676
• Molecular Formula: C30H33N5O5
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.25
• IUPAC Name: 1-[(5S,8aS)-7-[(3,4-dimethoxyphenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea
• SMILES: COc1ccc(CN2C[C@H]3N(C(=O)CN3N(C)C(=O)NCc3ccccc3)[C@@H](c3ccccc3)C2=O)cc1OC
• InChI: InChI=1S/C30H33N5O5/c1-32(30(38)31-17-21-10-6-4-7-11-21)34-20-27(36)35-26(34)19-33(29(37)28(35)23-12-8-5-9-13-23)18-22-14-15-24(39-2)25(16-22)40-3/h4-16,26,28H,17-20H2,1-3H3,(H,31,38)/t26-,28+/m1/s1
• InChIKey: LMRYMXQQXVBNID-IAPPQJPRSA-N
• XLogP: 3.01
• TPSA: 94.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(5S,8aS)-7-[(3,4-dimethoxyphenyl)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-dimethoxyphenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea (CID 71137676) is 1-[(5S,8aS)-7-[(3,4-dimethoxyphenyl)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-dimethoxyphenyl)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-dimethoxyphenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea is COc1ccc(CN2C[C@H]3N(C(=O)CN3N(C)C(=O)NCc3ccccc3)[C@@H](c3ccccc3)C2=O)cc1OC.

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

The InChIKey is LMRYMXQQXVBNID-IAPPQJPRSA-N. The full InChI is InChI=1S/C30H33N5O5/c1-32(30(38)31-17-21-10-6-4-7-11-21)34-20-27(36)35-26(34)19-33(29(37)28(35)23-12-8-5-9-13-23)18-22-14-15-24(39-2)25(16-22)40-3/h4-16,26,28H,17-20H2,1-3H3,(H,31,38)/t26-,28+/m1/s1.

What are the key properties of 1-[(5S,8aS)-7-[(3,4-dimethoxyphenyl)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-dimethoxyphenyl)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 543.62 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5S,8aS)-7-[(3,4-dimethoxyphenyl)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 71137676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).