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

C33H36N6O4 — CID 89302093

IUPAC1-[(5S,8aS)-7-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea
SMILESC=CCN(C(=O)NCc1ccccc1)N1CC(=O)N2[C@@H](c3ccccc3)C(=O)N(Cc3cccc4c3N(C)CCO4)C[C@@H]21
InChIInChI=1S/C33H36N6O4/c1-3-17-37(33(42)34-20-24-11-6-4-7-12-24)38-23-29(40)39-28(38)22-36(32(41)31(39)25-13-8-5-9-14-25)21-26-15-10-16-27-30(26)35(2)18-19-43-27/h3-16,28,31H,1,17-23H2,2H3,(H,34,42)/t28-,31+/m1/s1
InChIKeyXVMYNLYNVNTERY-MVSFAKPFSA-N
MW580.69 g/mol
LogP3.38
Rot. Bonds8

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

1-[(5S,8aS)-7-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea (PubChem CID 89302093) has the molecular formula C33H36N6O4 and a molecular weight of 580.69 g/mol. Its IUPAC name is 1-[(5S,8aS)-7-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea.

Molecular Properties

Compound Name1-[(5S,8aS)-7-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea
PubChem CID89302093
Molecular FormulaC33H36N6O4
Molecular Weight580.69 g/mol
Exact Mass580.28
IUPAC Name1-[(5S,8aS)-7-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea
SMILESC=CCN(C(=O)NCc1ccccc1)N1CC(=O)N2[C@@H](c3ccccc3)C(=O)N(Cc3cccc4c3N(C)CCO4)C[C@@H]21
InChIInChI=1S/C33H36N6O4/c1-3-17-37(33(42)34-20-24-11-6-4-7-12-24)38-23-29(40)39-28(38)22-36(32(41)31(39)25-13-8-5-9-14-25)21-26-15-10-16-27-30(26)35(2)18-19-43-27/h3-16,28,31H,1,17-23H2,2H3,(H,34,42)/t28-,31+/m1/s1
InChIKeyXVMYNLYNVNTERY-MVSFAKPFSA-N
XLogP3.38
TPSA88.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.69
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S,8aS)-7-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea?
The IUPAC name of 1-[(5S,8aS)-7-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea (CID 89302093) is 1-[(5S,8aS)-7-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea.
What is the SMILES notation for 1-[(5S,8aS)-7-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea?
The canonical SMILES for 1-[(5S,8aS)-7-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea is C=CCN(C(=O)NCc1ccccc1)N1CC(=O)N2[C@@H](c3ccccc3)C(=O)N(Cc3cccc4c3N(C)CCO4)C[C@@H]21.
What is the InChIKey of 1-[(5S,8aS)-7-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea?
The InChIKey is XVMYNLYNVNTERY-MVSFAKPFSA-N. The full InChI is InChI=1S/C33H36N6O4/c1-3-17-37(33(42)34-20-24-11-6-4-7-12-24)38-23-29(40)39-28(38)22-36(32(41)31(39)25-13-8-5-9-14-25)21-26-15-10-16-27-30(26)35(2)18-19-43-27/h3-16,28,31H,1,17-23H2,2H3,(H,34,42)/t28-,31+/m1/s1.
What are the key properties of 1-[(5S,8aS)-7-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea?
1-[(5S,8aS)-7-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea has a molecular weight of 580.69 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S,8aS)-7-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea is sourced from PubChem (CID 89302093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).