methyl (2S)-2-[(3aS,5R,7aR)-1,3-dioxo-2-phenyl-3a,4,5,7a-tetrahydroisoindol-5-yl]-2-(1,3-dioxoisoindol-2-yl)acetate

C25H20N2O6 — CID 102472594

IUPACmethyl (2S)-2-[(3aS,5R,7aR)-1,3-dioxo-2-phenyl-3a,4,5,7a-tetrahydroisoindol-5-yl]-2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCOC(=O)[C@H]([C@H]1C=C[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2C1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H20N2O6/c1-33-25(32)20(27-22(29)16-9-5-6-10-17(16)23(27)30)14-11-12-18-19(13-14)24(31)26(21(18)28)15-7-3-2-4-8-15/h2-12,14,18-20H,13H2,1H3/t14-,18+,19-,20-/m0/s1
InChIKeyGPVZBFJBKQZPFI-WBCYEJBOSA-N
MW444.44 g/mol
LogP2.21
Rot. Bonds4

About methyl (2S)-2-[(3aS,5R,7aR)-1,3-dioxo-2-phenyl-3a,4,5,7a-tetrahydroisoindol-5-yl]-2-(1,3-dioxoisoindol-2-yl)acetate

methyl (2S)-2-[(3aS,5R,7aR)-1,3-dioxo-2-phenyl-3a,4,5,7a-tetrahydroisoindol-5-yl]-2-(1,3-dioxoisoindol-2-yl)acetate (PubChem CID 102472594) has the molecular formula C25H20N2O6 and a molecular weight of 444.44 g/mol. Its IUPAC name is methyl (2S)-2-[(3aS,5R,7aR)-1,3-dioxo-2-phenyl-3a,4,5,7a-tetrahydroisoindol-5-yl]-2-(1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3aS,5R,7aR)-1,3-dioxo-2-phenyl-3a,4,5,7a-tetrahydroisoindol-5-yl]-2-(1,3-dioxoisoindol-2-yl)acetate
PubChem CID102472594
Molecular FormulaC25H20N2O6
Molecular Weight444.44 g/mol
Exact Mass444.13
IUPAC Namemethyl (2S)-2-[(3aS,5R,7aR)-1,3-dioxo-2-phenyl-3a,4,5,7a-tetrahydroisoindol-5-yl]-2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCOC(=O)[C@H]([C@H]1C=C[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2C1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H20N2O6/c1-33-25(32)20(27-22(29)16-9-5-6-10-17(16)23(27)30)14-11-12-18-19(13-14)24(31)26(21(18)28)15-7-3-2-4-8-15/h2-12,14,18-20H,13H2,1H3/t14-,18+,19-,20-/m0/s1
InChIKeyGPVZBFJBKQZPFI-WBCYEJBOSA-N
XLogP2.21
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3aS,5R,7aR)-1,3-dioxo-2-phenyl-3a,4,5,7a-tetrahydroisoindol-5-yl]-2-(1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of methyl (2S)-2-[(3aS,5R,7aR)-1,3-dioxo-2-phenyl-3a,4,5,7a-tetrahydroisoindol-5-yl]-2-(1,3-dioxoisoindol-2-yl)acetate (CID 102472594) is methyl (2S)-2-[(3aS,5R,7aR)-1,3-dioxo-2-phenyl-3a,4,5,7a-tetrahydroisoindol-5-yl]-2-(1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for methyl (2S)-2-[(3aS,5R,7aR)-1,3-dioxo-2-phenyl-3a,4,5,7a-tetrahydroisoindol-5-yl]-2-(1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for methyl (2S)-2-[(3aS,5R,7aR)-1,3-dioxo-2-phenyl-3a,4,5,7a-tetrahydroisoindol-5-yl]-2-(1,3-dioxoisoindol-2-yl)acetate is COC(=O)[C@H]([C@H]1C=C[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2C1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (2S)-2-[(3aS,5R,7aR)-1,3-dioxo-2-phenyl-3a,4,5,7a-tetrahydroisoindol-5-yl]-2-(1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is GPVZBFJBKQZPFI-WBCYEJBOSA-N. The full InChI is InChI=1S/C25H20N2O6/c1-33-25(32)20(27-22(29)16-9-5-6-10-17(16)23(27)30)14-11-12-18-19(13-14)24(31)26(21(18)28)15-7-3-2-4-8-15/h2-12,14,18-20H,13H2,1H3/t14-,18+,19-,20-/m0/s1.
What are the key properties of methyl (2S)-2-[(3aS,5R,7aR)-1,3-dioxo-2-phenyl-3a,4,5,7a-tetrahydroisoindol-5-yl]-2-(1,3-dioxoisoindol-2-yl)acetate?
methyl (2S)-2-[(3aS,5R,7aR)-1,3-dioxo-2-phenyl-3a,4,5,7a-tetrahydroisoindol-5-yl]-2-(1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 444.44 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3aS,5R,7aR)-1,3-dioxo-2-phenyl-3a,4,5,7a-tetrahydroisoindol-5-yl]-2-(1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 102472594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).