1-[(5S,8aS)-5-[(4-aminophenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-prop-2-enylurea

C36H38N6O4 — CID 16656815

About 1-[(5S,8aS)-5-[(4-aminophenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-prop-2-enylurea

1-[(5S,8aS)-5-[(4-aminophenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-prop-2-enylurea (PubChem CID 16656815) has the molecular formula C36H38N6O4 and a molecular weight of 618.74 g/mol. Its IUPAC name is 1-[(5S,8aS)-5-[(4-aminophenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-prop-2-enylurea.

Molecular Properties

• Compound Name: 1-[(5S,8aS)-5-[(4-aminophenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-prop-2-enylurea
• PubChem CID: 16656815
• Molecular Formula: C36H38N6O4
• Molecular Weight: 618.74 g/mol
• Exact Mass: 618.30
• IUPAC Name: 1-[(5S,8aS)-5-[(4-aminophenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-prop-2-enylurea
• SMILES: C=CCN(C(=O)NCc1ccc(OC)cc1)N1CC(=O)N2[C@@H](Cc3ccc(N)cc3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21
• InChI: InChI=1S/C36H38N6O4/c1-3-19-40(36(45)38-21-26-13-17-30(46-2)18-14-26)41-24-34(43)42-32(20-25-11-15-29(37)16-12-25)35(44)39(23-33(41)42)22-28-9-6-8-27-7-4-5-10-31(27)28/h3-18,32-33H,1,19-24,37H2,2H3,(H,38,45)/t32-,33+/m0/s1
• InChIKey: JFPSEDCFIHYNHQ-JHOUSYSJSA-N
• XLogP: 4.17
• TPSA: 111.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.74
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[(5S,8aS)-5-[(4-aminophenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-prop-2-enylurea (CID 16656815) is 1-[(5S,8aS)-5-[(4-aminophenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-prop-2-enylurea.

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

The canonical SMILES for 1-[(5S,8aS)-5-[(4-aminophenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-prop-2-enylurea is C=CCN(C(=O)NCc1ccc(OC)cc1)N1CC(=O)N2[C@@H](Cc3ccc(N)cc3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21.

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

The InChIKey is JFPSEDCFIHYNHQ-JHOUSYSJSA-N. The full InChI is InChI=1S/C36H38N6O4/c1-3-19-40(36(45)38-21-26-13-17-30(46-2)18-14-26)41-24-34(43)42-32(20-25-11-15-29(37)16-12-25)35(44)39(23-33(41)42)22-28-9-6-8-27-7-4-5-10-31(27)28/h3-18,32-33H,1,19-24,37H2,2H3,(H,38,45)/t32-,33+/m0/s1.

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

1-[(5S,8aS)-5-[(4-aminophenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-prop-2-enylurea has a molecular weight of 618.74 g/mol, XLogP of 4.17, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5S,8aS)-5-[(4-aminophenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-prop-2-enylurea is sourced from PubChem (CID 16656815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).