1-[(5S,8aS)-5-(1-benzofuran-5-ylmethyl)-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-prop-2-enylurea

C31H31N5O4 — CID 89302247

About 1-[(5S,8aS)-5-(1-benzofuran-5-ylmethyl)-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-prop-2-enylurea

1-[(5S,8aS)-5-(1-benzofuran-5-ylmethyl)-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-prop-2-enylurea (PubChem CID 89302247) has the molecular formula C31H31N5O4 and a molecular weight of 537.62 g/mol. Its IUPAC name is 1-[(5S,8aS)-5-(1-benzofuran-5-ylmethyl)-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-prop-2-enylurea.

Molecular Properties

• Compound Name: 1-[(5S,8aS)-5-(1-benzofuran-5-ylmethyl)-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-prop-2-enylurea
• PubChem CID: 89302247
• Molecular Formula: C31H31N5O4
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.24
• IUPAC Name: 1-[(5S,8aS)-5-(1-benzofuran-5-ylmethyl)-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-prop-2-enylurea
• SMILES: C=CCN(C(=O)NC)N1CC(=O)N2[C@@H](Cc3ccc4occc4c3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21
• InChI: InChI=1S/C31H31N5O4/c1-3-14-34(31(39)32-2)35-20-29(37)36-26(17-21-11-12-27-23(16-21)13-15-40-27)30(38)33(19-28(35)36)18-24-9-6-8-22-7-4-5-10-25(22)24/h3-13,15-16,26,28H,1,14,17-20H2,2H3,(H,32,39)/t26-,28+/m0/s1
• InChIKey: USHYOVPKTIVASH-XTEPFMGCSA-N
• XLogP: 3.75
• TPSA: 89.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[(5S,8aS)-5-(1-benzofuran-5-ylmethyl)-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-prop-2-enylurea (CID 89302247) is 1-[(5S,8aS)-5-(1-benzofuran-5-ylmethyl)-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-prop-2-enylurea.

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

The canonical SMILES for 1-[(5S,8aS)-5-(1-benzofuran-5-ylmethyl)-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-prop-2-enylurea is C=CCN(C(=O)NC)N1CC(=O)N2[C@@H](Cc3ccc4occc4c3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21.

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

The InChIKey is USHYOVPKTIVASH-XTEPFMGCSA-N. The full InChI is InChI=1S/C31H31N5O4/c1-3-14-34(31(39)32-2)35-20-29(37)36-26(17-21-11-12-27-23(16-21)13-15-40-27)30(38)33(19-28(35)36)18-24-9-6-8-22-7-4-5-10-25(22)24/h3-13,15-16,26,28H,1,14,17-20H2,2H3,(H,32,39)/t26-,28+/m0/s1.

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

1-[(5S,8aS)-5-(1-benzofuran-5-ylmethyl)-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-prop-2-enylurea has a molecular weight of 537.62 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5S,8aS)-5-(1-benzofuran-5-ylmethyl)-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-prop-2-enylurea is sourced from PubChem (CID 89302247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).