ethyl (2'R,3'R,5S,10'bS)-1-benzyl-2'-(4-methoxyphenyl)-2,4,6-trioxospiro[1,3-diazinane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-3'-carboxylate

C31H28N4O6 — CID 98313186

About ethyl (2'R,3'R,5S,10'bS)-1-benzyl-2'-(4-methoxyphenyl)-2,4,6-trioxospiro[1,3-diazinane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-3'-carboxylate

ethyl (2'R,3'R,5S,10'bS)-1-benzyl-2'-(4-methoxyphenyl)-2,4,6-trioxospiro[1,3-diazinane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-3'-carboxylate (PubChem CID 98313186) has the molecular formula C31H28N4O6 and a molecular weight of 552.59 g/mol. Its IUPAC name is ethyl (2'R,3'R,5S,10'bS)-1-benzyl-2'-(4-methoxyphenyl)-2,4,6-trioxospiro[1,3-diazinane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-3'-carboxylate.

Molecular Properties

• Compound Name: ethyl (2'R,3'R,5S,10'bS)-1-benzyl-2'-(4-methoxyphenyl)-2,4,6-trioxospiro[1,3-diazinane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-3'-carboxylate
• PubChem CID: 98313186
• Molecular Formula: C31H28N4O6
• Molecular Weight: 552.59 g/mol
• Exact Mass: 552.20
• IUPAC Name: ethyl (2'R,3'R,5S,10'bS)-1-benzyl-2'-(4-methoxyphenyl)-2,4,6-trioxospiro[1,3-diazinane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-3'-carboxylate
• SMILES: CCOC(=O)[C@H]1[C@H](c2ccc(OC)cc2)[C@@]2(C(=O)NC(=O)N(Cc3ccccc3)C2=O)[C@@H]2c3ccccc3C=NN21
• InChI: InChI=1S/C31H28N4O6/c1-3-41-27(36)25-24(20-13-15-22(40-2)16-14-20)31(26-23-12-8-7-11-21(23)17-32-35(25)26)28(37)33-30(39)34(29(31)38)18-19-9-5-4-6-10-19/h4-17,24-26H,3,18H2,1-2H3,(H,33,37,39)/t24-,25+,26-,31-/m0/s1
• InChIKey: ZOEQKGZZYIVJKO-XZSHTLEFSA-N
• XLogP: 3.38
• TPSA: 117.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.59
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2'R,3'R,5S,10'bS)-1-benzyl-2'-(4-methoxyphenyl)-2,4,6-trioxospiro[1,3-diazinane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-3'-carboxylate?

The IUPAC name of ethyl (2'R,3'R,5S,10'bS)-1-benzyl-2'-(4-methoxyphenyl)-2,4,6-trioxospiro[1,3-diazinane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-3'-carboxylate (CID 98313186) is ethyl (2'R,3'R,5S,10'bS)-1-benzyl-2'-(4-methoxyphenyl)-2,4,6-trioxospiro[1,3-diazinane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-3'-carboxylate.

What is the SMILES notation for ethyl (2'R,3'R,5S,10'bS)-1-benzyl-2'-(4-methoxyphenyl)-2,4,6-trioxospiro[1,3-diazinane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-3'-carboxylate?

The canonical SMILES for ethyl (2'R,3'R,5S,10'bS)-1-benzyl-2'-(4-methoxyphenyl)-2,4,6-trioxospiro[1,3-diazinane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-3'-carboxylate is CCOC(=O)[C@H]1[C@H](c2ccc(OC)cc2)[C@@]2(C(=O)NC(=O)N(Cc3ccccc3)C2=O)[C@@H]2c3ccccc3C=NN21.

What is the InChIKey of ethyl (2'R,3'R,5S,10'bS)-1-benzyl-2'-(4-methoxyphenyl)-2,4,6-trioxospiro[1,3-diazinane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-3'-carboxylate?

The InChIKey is ZOEQKGZZYIVJKO-XZSHTLEFSA-N. The full InChI is InChI=1S/C31H28N4O6/c1-3-41-27(36)25-24(20-13-15-22(40-2)16-14-20)31(26-23-12-8-7-11-21(23)17-32-35(25)26)28(37)33-30(39)34(29(31)38)18-19-9-5-4-6-10-19/h4-17,24-26H,3,18H2,1-2H3,(H,33,37,39)/t24-,25+,26-,31-/m0/s1.

What are the key properties of ethyl (2'R,3'R,5S,10'bS)-1-benzyl-2'-(4-methoxyphenyl)-2,4,6-trioxospiro[1,3-diazinane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-3'-carboxylate?

ethyl (2'R,3'R,5S,10'bS)-1-benzyl-2'-(4-methoxyphenyl)-2,4,6-trioxospiro[1,3-diazinane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-3'-carboxylate has a molecular weight of 552.59 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2'R,3'R,5S,10'bS)-1-benzyl-2'-(4-methoxyphenyl)-2,4,6-trioxospiro[1,3-diazinane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-3'-carboxylate is sourced from PubChem (CID 98313186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).