[4-[[(5S,8aS)-1-[benzylcarbamoyl(prop-2-enyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] dihydrogen phosphate;1-[(5S,8aS)-5-[(4-hydroxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea

C70H71N10O11P — CID 160519073

About [4-[[(5S,8aS)-1-[benzylcarbamoyl(prop-2-enyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] dihydrogen phosphate;1-[(5S,8aS)-5-[(4-hydroxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea

[4-[[(5S,8aS)-1-[benzylcarbamoyl(prop-2-enyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] dihydrogen phosphate;1-[(5S,8aS)-5-[(4-hydroxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea (PubChem CID 160519073) has the molecular formula C70H71N10O11P and a molecular weight of 1259.37 g/mol. Its IUPAC name is [4-[[(5S,8aS)-1-[benzylcarbamoyl(prop-2-enyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] dihydrogen phosphate;1-[(5S,8aS)-5-[(4-hydroxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea.

Molecular Properties

• Compound Name: [4-[[(5S,8aS)-1-[benzylcarbamoyl(prop-2-enyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] dihydrogen phosphate;1-[(5S,8aS)-5-[(4-hydroxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea
• PubChem CID: 160519073
• Molecular Formula: C70H71N10O11P
• Molecular Weight: 1259.37 g/mol
• Exact Mass: 1258.50
• IUPAC Name: [4-[[(5S,8aS)-1-[benzylcarbamoyl(prop-2-enyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] dihydrogen phosphate;1-[(5S,8aS)-5-[(4-hydroxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea
• SMILES: C=CCN(C(=O)NCc1ccccc1)N1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21.C=CCN(C(=O)NCc1ccccc1)N1CC(=O)N2[C@@H](Cc3ccc(OP(=O)(O)O)cc3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21
• InChI: InChI=1S/C35H36N5O7P.C35H35N5O4/c1-2-19-38(35(43)36-21-26-9-4-3-5-10-26)39-24-33(41)40-31(20-25-15-17-29(18-16-25)47-48(44,45)46)34(42)37(23-32(39)40)22-28-13-8-12-27-11-6-7-14-30(27)28;1-2-19-38(35(44)36-21-26-9-4-3-5-10-26)39-24-33(42)40-31(20-25-15-17-29(41)18-16-25)34(43)37(23-32(39)40)22-28-13-8-12-27-11-6-7-14-30(27)28/h2-18,31-32H,1,19-24H2,(H,36,43)(H2,44,45,46);2-18,31-32,41H,1,19-24H2,(H,36,44)/t2*31-,32+/m00/s1
• InChIKey: QUAOVJMMQZCWEQ-KTUYNKFGSA-N
• XLogP: 8.33
• TPSA: 239.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1259.37
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(5S,8aS)-1-[benzylcarbamoyl(prop-2-enyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] dihydrogen phosphate;1-[(5S,8aS)-5-[(4-hydroxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea?

The IUPAC name of [4-[[(5S,8aS)-1-[benzylcarbamoyl(prop-2-enyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] dihydrogen phosphate;1-[(5S,8aS)-5-[(4-hydroxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea (CID 160519073) is [4-[[(5S,8aS)-1-[benzylcarbamoyl(prop-2-enyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] dihydrogen phosphate;1-[(5S,8aS)-5-[(4-hydroxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea.

What is the SMILES notation for [4-[[(5S,8aS)-1-[benzylcarbamoyl(prop-2-enyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] dihydrogen phosphate;1-[(5S,8aS)-5-[(4-hydroxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea?

The canonical SMILES for [4-[[(5S,8aS)-1-[benzylcarbamoyl(prop-2-enyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] dihydrogen phosphate;1-[(5S,8aS)-5-[(4-hydroxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-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](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21.C=CCN(C(=O)NCc1ccccc1)N1CC(=O)N2[C@@H](Cc3ccc(OP(=O)(O)O)cc3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21.

What is the InChIKey of [4-[[(5S,8aS)-1-[benzylcarbamoyl(prop-2-enyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] dihydrogen phosphate;1-[(5S,8aS)-5-[(4-hydroxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea?

The InChIKey is QUAOVJMMQZCWEQ-KTUYNKFGSA-N. The full InChI is InChI=1S/C35H36N5O7P.C35H35N5O4/c1-2-19-38(35(43)36-21-26-9-4-3-5-10-26)39-24-33(41)40-31(20-25-15-17-29(18-16-25)47-48(44,45)46)34(42)37(23-32(39)40)22-28-13-8-12-27-11-6-7-14-30(27)28;1-2-19-38(35(44)36-21-26-9-4-3-5-10-26)39-24-33(42)40-31(20-25-15-17-29(41)18-16-25)34(43)37(23-32(39)40)22-28-13-8-12-27-11-6-7-14-30(27)28/h2-18,31-32H,1,19-24H2,(H,36,43)(H2,44,45,46);2-18,31-32,41H,1,19-24H2,(H,36,44)/t2*31-,32+/m00/s1.

What are the key properties of [4-[[(5S,8aS)-1-[benzylcarbamoyl(prop-2-enyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] dihydrogen phosphate;1-[(5S,8aS)-5-[(4-hydroxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea?

[4-[[(5S,8aS)-1-[benzylcarbamoyl(prop-2-enyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] dihydrogen phosphate;1-[(5S,8aS)-5-[(4-hydroxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea has a molecular weight of 1259.37 g/mol, XLogP of 8.33, 20 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(5S,8aS)-1-[benzylcarbamoyl(prop-2-enyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] dihydrogen phosphate;1-[(5S,8aS)-5-[(4-hydroxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea is sourced from PubChem (CID 160519073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).