1-[(5S,8aS)-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-7-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-2,4-dien-1-ylmethyl)-1-methylurea

C33H38N6O5 — CID 118929392

About 1-[(5S,8aS)-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-7-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-2,4-dien-1-ylmethyl)-1-methylurea

1-[(5S,8aS)-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-7-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-2,4-dien-1-ylmethyl)-1-methylurea (PubChem CID 118929392) has the molecular formula C33H38N6O5 and a molecular weight of 598.70 g/mol. Its IUPAC name is 1-[(5S,8aS)-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-7-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-2,4-dien-1-ylmethyl)-1-methylurea.

Molecular Properties

• Compound Name: 1-[(5S,8aS)-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-7-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-2,4-dien-1-ylmethyl)-1-methylurea
• PubChem CID: 118929392
• Molecular Formula: C33H38N6O5
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.29
• IUPAC Name: 1-[(5S,8aS)-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-7-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-2,4-dien-1-ylmethyl)-1-methylurea
• SMILES: CN(C(=O)NCC1C=CC=CC1)N1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc(N4CCCC4=O)c3)C[C@@H]21
• InChI: InChI=1S/C33H38N6O5/c1-35(33(44)34-19-24-7-3-2-4-8-24)38-22-31(42)39-28(18-23-12-14-27(40)15-13-23)32(43)36(21-29(38)39)20-25-9-5-10-26(17-25)37-16-6-11-30(37)41/h2-5,7,9-10,12-15,17,24,28-29,40H,6,8,11,16,18-22H2,1H3,(H,34,44)/t24?,28-,29+/m0/s1
• InChIKey: QDNIKYPAEBEDQJ-RENJQWLISA-N
• XLogP: 2.63
• TPSA: 116.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.70
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(5S,8aS)-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-7-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-2,4-dien-1-ylmethyl)-1-methylurea?

The IUPAC name of 1-[(5S,8aS)-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-7-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-2,4-dien-1-ylmethyl)-1-methylurea (CID 118929392) is 1-[(5S,8aS)-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-7-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-2,4-dien-1-ylmethyl)-1-methylurea.

What is the SMILES notation for 1-[(5S,8aS)-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-7-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-2,4-dien-1-ylmethyl)-1-methylurea?

The canonical SMILES for 1-[(5S,8aS)-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-7-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-2,4-dien-1-ylmethyl)-1-methylurea is CN(C(=O)NCC1C=CC=CC1)N1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc(N4CCCC4=O)c3)C[C@@H]21.

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

The InChIKey is QDNIKYPAEBEDQJ-RENJQWLISA-N. The full InChI is InChI=1S/C33H38N6O5/c1-35(33(44)34-19-24-7-3-2-4-8-24)38-22-31(42)39-28(18-23-12-14-27(40)15-13-23)32(43)36(21-29(38)39)20-25-9-5-10-26(17-25)37-16-6-11-30(37)41/h2-5,7,9-10,12-15,17,24,28-29,40H,6,8,11,16,18-22H2,1H3,(H,34,44)/t24?,28-,29+/m0/s1.

What are the key properties of 1-[(5S,8aS)-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-7-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-2,4-dien-1-ylmethyl)-1-methylurea?

1-[(5S,8aS)-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-7-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-2,4-dien-1-ylmethyl)-1-methylurea has a molecular weight of 598.70 g/mol, XLogP of 2.63, 8 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-hydroxyphenyl)methyl]-3,6-dioxo-7-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-2,4-dien-1-ylmethyl)-1-methylurea is sourced from PubChem (CID 118929392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).