ethyl (2'R,3'S,5R,10'bR)-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 98467460

IUPACethyl (2'R,3'S,5R,10'bR)-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
SMILESCCOC(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@]2(C(=O)NC(=O)N(Cc3ccccc3)C2=O)[C@H]2c3ccccc3C=NN12
InChIInChI=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
InChIKeyZOEQKGZZYIVJKO-PZTYDPALSA-N
MW552.59 g/mol
LogP3.38
Rot. Bonds6

About ethyl (2'R,3'S,5R,10'bR)-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'S,5R,10'bR)-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 98467460) has the molecular formula C31H28N4O6 and a molecular weight of 552.59 g/mol. Its IUPAC name is ethyl (2'R,3'S,5R,10'bR)-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 Nameethyl (2'R,3'S,5R,10'bR)-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 CID98467460
Molecular FormulaC31H28N4O6
Molecular Weight552.59 g/mol
Exact Mass552.20
IUPAC Nameethyl (2'R,3'S,5R,10'bR)-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
SMILESCCOC(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@]2(C(=O)NC(=O)N(Cc3ccccc3)C2=O)[C@H]2c3ccccc3C=NN12
InChIInChI=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
InChIKeyZOEQKGZZYIVJKO-PZTYDPALSA-N
XLogP3.38
TPSA117.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.59
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (2'R,3'S,5R,10'bR)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2'R,3'S,5R,10'bR)-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'S,5R,10'bR)-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 98467460) is ethyl (2'R,3'S,5R,10'bR)-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'S,5R,10'bR)-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'S,5R,10'bR)-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=NN12.
What is the InChIKey of ethyl (2'R,3'S,5R,10'bR)-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-PZTYDPALSA-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'S,5R,10'bR)-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'S,5R,10'bR)-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'S,5R,10'bR)-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 98467460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).