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-[(3,4-dichlorophenyl)methyl]-1-prop-2-enylurea

C37H33Cl2N5O4 — CID 89168616

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-[(3,4-dichlorophenyl)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-[(3,4-dichlorophenyl)methyl]-1-prop-2-enylurea (PubChem CID 89168616) has the molecular formula C37H33Cl2N5O4 and a molecular weight of 682.61 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-[(3,4-dichlorophenyl)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-[(3,4-dichlorophenyl)methyl]-1-prop-2-enylurea
• PubChem CID: 89168616
• Molecular Formula: C37H33Cl2N5O4
• Molecular Weight: 682.61 g/mol
• Exact Mass: 681.19
• 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-[(3,4-dichlorophenyl)methyl]-1-prop-2-enylurea
• SMILES: C=CCN(C(=O)NCc1ccc(Cl)c(Cl)c1)N1CC(=O)N2[C@@H](Cc3ccc4occc4c3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21
• InChI: InChI=1S/C37H33Cl2N5O4/c1-2-15-42(37(47)40-20-25-10-12-30(38)31(39)18-25)43-23-35(45)44-32(19-24-11-13-33-27(17-24)14-16-48-33)36(46)41(22-34(43)44)21-28-8-5-7-26-6-3-4-9-29(26)28/h2-14,16-18,32,34H,1,15,19-23H2,(H,40,47)/t32-,34+/m0/s1
• InChIKey: JLYFQDBWRAFACV-UZNNEEJFSA-N
• XLogP: 6.63
• TPSA: 89.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.61
LogP ≤ 5	6.63
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-[(3,4-dichlorophenyl)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-[(3,4-dichlorophenyl)methyl]-1-prop-2-enylurea (CID 89168616) 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-[(3,4-dichlorophenyl)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-[(3,4-dichlorophenyl)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-[(3,4-dichlorophenyl)methyl]-1-prop-2-enylurea is C=CCN(C(=O)NCc1ccc(Cl)c(Cl)c1)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-[(3,4-dichlorophenyl)methyl]-1-prop-2-enylurea?

The InChIKey is JLYFQDBWRAFACV-UZNNEEJFSA-N. The full InChI is InChI=1S/C37H33Cl2N5O4/c1-2-15-42(37(47)40-20-25-10-12-30(38)31(39)18-25)43-23-35(45)44-32(19-24-11-13-33-27(17-24)14-16-48-33)36(46)41(22-34(43)44)21-28-8-5-7-26-6-3-4-9-29(26)28/h2-14,16-18,32,34H,1,15,19-23H2,(H,40,47)/t32-,34+/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-[(3,4-dichlorophenyl)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-[(3,4-dichlorophenyl)methyl]-1-prop-2-enylurea has a molecular weight of 682.61 g/mol, XLogP of 6.63, 9 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-[(3,4-dichlorophenyl)methyl]-1-prop-2-enylurea is sourced from PubChem (CID 89168616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).