1-[(5S,8aS)-5-[(4-hydroxyphenyl)methyl]-7-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea

C34H40N6O5 — CID 71132946

About 1-[(5S,8aS)-5-[(4-hydroxyphenyl)methyl]-7-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea

1-[(5S,8aS)-5-[(4-hydroxyphenyl)methyl]-7-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea (PubChem CID 71132946) has the molecular formula C34H40N6O5 and a molecular weight of 612.73 g/mol. Its IUPAC name is 1-[(5S,8aS)-5-[(4-hydroxyphenyl)methyl]-7-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea.

Molecular Properties

• Compound Name: 1-[(5S,8aS)-5-[(4-hydroxyphenyl)methyl]-7-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea
• PubChem CID: 71132946
• Molecular Formula: C34H40N6O5
• Molecular Weight: 612.73 g/mol
• Exact Mass: 612.31
• IUPAC Name: 1-[(5S,8aS)-5-[(4-hydroxyphenyl)methyl]-7-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea
• SMILES: CCCN(C(=O)NCc1ccccc1)N1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c3N(C)CCO4)C[C@@H]21
• InChI: InChI=1S/C34H40N6O5/c1-3-16-38(34(44)35-20-25-8-5-4-6-9-25)39-23-31(42)40-28(19-24-12-14-27(41)15-13-24)33(43)37(22-30(39)40)21-26-10-7-11-29-32(26)36(2)17-18-45-29/h4-15,28,30,41H,3,16-23H2,1-2H3,(H,35,44)/t28-,30+/m0/s1
• InChIKey: HJFHGMPENLXNHN-MFMCTBQISA-N
• XLogP: 3.18
• TPSA: 108.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.73
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(5S,8aS)-5-[(4-hydroxyphenyl)methyl]-7-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea?

The IUPAC name of 1-[(5S,8aS)-5-[(4-hydroxyphenyl)methyl]-7-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea (CID 71132946) is 1-[(5S,8aS)-5-[(4-hydroxyphenyl)methyl]-7-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea.

What is the SMILES notation for 1-[(5S,8aS)-5-[(4-hydroxyphenyl)methyl]-7-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea?

The canonical SMILES for 1-[(5S,8aS)-5-[(4-hydroxyphenyl)methyl]-7-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea is CCCN(C(=O)NCc1ccccc1)N1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c3N(C)CCO4)C[C@@H]21.

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

The InChIKey is HJFHGMPENLXNHN-MFMCTBQISA-N. The full InChI is InChI=1S/C34H40N6O5/c1-3-16-38(34(44)35-20-25-8-5-4-6-9-25)39-23-31(42)40-28(19-24-12-14-27(41)15-13-24)33(43)37(22-30(39)40)21-26-10-7-11-29-32(26)36(2)17-18-45-29/h4-15,28,30,41H,3,16-23H2,1-2H3,(H,35,44)/t28-,30+/m0/s1.

What are the key properties of 1-[(5S,8aS)-5-[(4-hydroxyphenyl)methyl]-7-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea?

1-[(5S,8aS)-5-[(4-hydroxyphenyl)methyl]-7-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea has a molecular weight of 612.73 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5S,8aS)-5-[(4-hydroxyphenyl)methyl]-7-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea is sourced from PubChem (CID 71132946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).