dimethyl (2S)-3,3-dicyano-2-[(E)-2-(3-methylphenyl)ethenyl]-1',3'-dioxo-1-phenylspiro[2H-pyridine-4,2'-indene]-5,6-dicarboxylate

C34H25N3O6 — CID 139200908

IUPACdimethyl (2S)-3,3-dicyano-2-[(E)-2-(3-methylphenyl)ethenyl]-1',3'-dioxo-1-phenylspiro[2H-pyridine-4,2'-indene]-5,6-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C(=O)c3ccccc3C2=O)C(C#N)(C#N)[C@H](/C=C/c2cccc(C)c2)N1c1ccccc1
InChIInChI=1S/C34H25N3O6/c1-21-10-9-11-22(18-21)16-17-26-33(19-35,20-36)34(29(38)24-14-7-8-15-25(24)30(34)39)27(31(40)42-2)28(32(41)43-3)37(26)23-12-5-4-6-13-23/h4-18,26H,1-3H3/b17-16+/t26-/m0/s1
InChIKeyDSNLYYTYBUVCCT-ZOGILVBSSA-N
MW571.59 g/mol
LogP4.60
Rot. Bonds5

About dimethyl (2S)-3,3-dicyano-2-[(E)-2-(3-methylphenyl)ethenyl]-1',3'-dioxo-1-phenylspiro[2H-pyridine-4,2'-indene]-5,6-dicarboxylate

dimethyl (2S)-3,3-dicyano-2-[(E)-2-(3-methylphenyl)ethenyl]-1',3'-dioxo-1-phenylspiro[2H-pyridine-4,2'-indene]-5,6-dicarboxylate (PubChem CID 139200908) has the molecular formula C34H25N3O6 and a molecular weight of 571.59 g/mol. Its IUPAC name is dimethyl (2S)-3,3-dicyano-2-[(E)-2-(3-methylphenyl)ethenyl]-1',3'-dioxo-1-phenylspiro[2H-pyridine-4,2'-indene]-5,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S)-3,3-dicyano-2-[(E)-2-(3-methylphenyl)ethenyl]-1',3'-dioxo-1-phenylspiro[2H-pyridine-4,2'-indene]-5,6-dicarboxylate
PubChem CID139200908
Molecular FormulaC34H25N3O6
Molecular Weight571.59 g/mol
Exact Mass571.17
IUPAC Namedimethyl (2S)-3,3-dicyano-2-[(E)-2-(3-methylphenyl)ethenyl]-1',3'-dioxo-1-phenylspiro[2H-pyridine-4,2'-indene]-5,6-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C(=O)c3ccccc3C2=O)C(C#N)(C#N)[C@H](/C=C/c2cccc(C)c2)N1c1ccccc1
InChIInChI=1S/C34H25N3O6/c1-21-10-9-11-22(18-21)16-17-26-33(19-35,20-36)34(29(38)24-14-7-8-15-25(24)30(34)39)27(31(40)42-2)28(32(41)43-3)37(26)23-12-5-4-6-13-23/h4-18,26H,1-3H3/b17-16+/t26-/m0/s1
InChIKeyDSNLYYTYBUVCCT-ZOGILVBSSA-N
XLogP4.60
TPSA137.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.59
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl (2S,4R)-1'-benzyl-1-(4-bromophenyl)-2-[(E)-2-(3-chlorophenyl)ethenyl]-3,3-dicyano-2'-oxospiro[2H-pyridine-4,3'-indole]-5,6-dicarboxylate
CID 139200906
dimethyl (6R)-3-(4-chlorophenyl)-6-cyano-6-phenyl-2-[(E)-2-phenylethenyl]-2H-1,3-oxazine-4,5-dicarboxylate
CID 132509270
dimethyl (2R,6S)-3-(3-methylphenyl)-6-phenyl-2-[(E)-2-phenylethenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 135004289
dimethyl 1-(4-bromophenyl)-6-oxo-3-phenyl-2-[(E)-2-phenylethenyl]-2H-pyrimidine-4,5-dicarboxylate
CID 102336850
2-[(3S,4R)-1-(3-methylphenyl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]isoindole-1,3-dione
CID 11441181
methyl (1Z)-1-[(3-methylphenyl)methylidene]indene-2-carboxylate
CID 102497038
2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8652974
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CID 97305777
dimethyl 2',7'-dibromo-5-[(E)-2-(3,4-dichlorophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate
CID 139246129
9-O-ethyl 10-O,11-O-dimethyl (1R,9R)-8-oxo-12-phenyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-9,10,11-tricarboxylate
CID 10048593
methyl (E)-3-[[(3R,4S)-2-oxo-1-phenyl-4-[(E)-2-phenylethenyl]azetidin-3-yl]amino]but-2-enoate
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CID 175536541

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-3,3-dicyano-2-[(E)-2-(3-methylphenyl)ethenyl]-1',3'-dioxo-1-phenylspiro[2H-pyridine-4,2'-indene]-5,6-dicarboxylate?
The IUPAC name of dimethyl (2S)-3,3-dicyano-2-[(E)-2-(3-methylphenyl)ethenyl]-1',3'-dioxo-1-phenylspiro[2H-pyridine-4,2'-indene]-5,6-dicarboxylate (CID 139200908) is dimethyl (2S)-3,3-dicyano-2-[(E)-2-(3-methylphenyl)ethenyl]-1',3'-dioxo-1-phenylspiro[2H-pyridine-4,2'-indene]-5,6-dicarboxylate.
What is the SMILES notation for dimethyl (2S)-3,3-dicyano-2-[(E)-2-(3-methylphenyl)ethenyl]-1',3'-dioxo-1-phenylspiro[2H-pyridine-4,2'-indene]-5,6-dicarboxylate?
The canonical SMILES for dimethyl (2S)-3,3-dicyano-2-[(E)-2-(3-methylphenyl)ethenyl]-1',3'-dioxo-1-phenylspiro[2H-pyridine-4,2'-indene]-5,6-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(C(=O)c3ccccc3C2=O)C(C#N)(C#N)[C@H](/C=C/c2cccc(C)c2)N1c1ccccc1.
What is the InChIKey of dimethyl (2S)-3,3-dicyano-2-[(E)-2-(3-methylphenyl)ethenyl]-1',3'-dioxo-1-phenylspiro[2H-pyridine-4,2'-indene]-5,6-dicarboxylate?
The InChIKey is DSNLYYTYBUVCCT-ZOGILVBSSA-N. The full InChI is InChI=1S/C34H25N3O6/c1-21-10-9-11-22(18-21)16-17-26-33(19-35,20-36)34(29(38)24-14-7-8-15-25(24)30(34)39)27(31(40)42-2)28(32(41)43-3)37(26)23-12-5-4-6-13-23/h4-18,26H,1-3H3/b17-16+/t26-/m0/s1.
What are the key properties of dimethyl (2S)-3,3-dicyano-2-[(E)-2-(3-methylphenyl)ethenyl]-1',3'-dioxo-1-phenylspiro[2H-pyridine-4,2'-indene]-5,6-dicarboxylate?
dimethyl (2S)-3,3-dicyano-2-[(E)-2-(3-methylphenyl)ethenyl]-1',3'-dioxo-1-phenylspiro[2H-pyridine-4,2'-indene]-5,6-dicarboxylate has a molecular weight of 571.59 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-3,3-dicyano-2-[(E)-2-(3-methylphenyl)ethenyl]-1',3'-dioxo-1-phenylspiro[2H-pyridine-4,2'-indene]-5,6-dicarboxylate is sourced from PubChem (CID 139200908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).