methyl 4-[(1R,2S,6R,7R)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate

C32H27NO4 — CID 126055065

IUPACmethyl 4-[(1R,2S,6R,7R)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2=C(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C32H27NO4/c1-18-4-8-20(9-5-18)26(21-10-6-19(2)7-11-21)27-24-16-17-25(27)29-28(24)30(34)33(31(29)35)23-14-12-22(13-15-23)32(36)37-3/h4-17,24-25,28-29H,1-3H3/t24-,25-,28-,29+/m0/s1
InChIKeyUBEPDJDVKQKZKA-YFVZOPNBSA-N
MW489.57 g/mol
LogP5.51
Rot. Bonds4

About methyl 4-[(1R,2S,6R,7R)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate

methyl 4-[(1R,2S,6R,7R)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate (PubChem CID 126055065) has the molecular formula C32H27NO4 and a molecular weight of 489.57 g/mol. Its IUPAC name is methyl 4-[(1R,2S,6R,7R)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1R,2S,6R,7R)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
PubChem CID126055065
Molecular FormulaC32H27NO4
Molecular Weight489.57 g/mol
Exact Mass489.19
IUPAC Namemethyl 4-[(1R,2S,6R,7R)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2=C(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C32H27NO4/c1-18-4-8-20(9-5-18)26(21-10-6-19(2)7-11-21)27-24-16-17-25(27)29-28(24)30(34)33(31(29)35)23-14-12-22(13-15-23)32(36)37-3/h4-17,24-25,28-29H,1-3H3/t24-,25-,28-,29+/m0/s1
InChIKeyUBEPDJDVKQKZKA-YFVZOPNBSA-N
XLogP5.51
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.57
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(1R,2S,6R,7R)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate with MolForge

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Related Compounds

methyl 4-[(1R,2S,6S,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98205380
(1S,2S,6S,7S)-10-benzhydrylidene-4-(4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98053249
methyl 2-[(1S,2R,6R,7R)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 40736648
methyl 2-[(1R,2S,6S,7R)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98418648
(1S,2S,6R,7S)-10-[bis(4-methylphenyl)methylidene]-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124722234
methyl 3-(10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 3856530
methyl 4-[10-(4-methoxycarbonylphenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]benzoate
CID 2849015
(1R,2R,6R,7R)-4-(3-acetylphenyl)-10-[bis(4-methylphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98161415
(1R,2S,6R,7S)-4-(3-acetylphenyl)-10-[bis(4-methylphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 1306884
[3-[(1R,2R,6R,7R)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] acetate
CID 124558987
(1S,2S,6R,7S)-10-[bis(4-methoxyphenyl)methylidene]-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124763285
methyl 4-[(1R,2S,6R,7R)-10-cyclohexylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 21311446

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R,2S,6R,7R)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?
The IUPAC name of methyl 4-[(1R,2S,6R,7R)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate (CID 126055065) is methyl 4-[(1R,2S,6R,7R)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate.
What is the SMILES notation for methyl 4-[(1R,2S,6R,7R)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?
The canonical SMILES for methyl 4-[(1R,2S,6R,7R)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate is COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2=C(c2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 4-[(1R,2S,6R,7R)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?
The InChIKey is UBEPDJDVKQKZKA-YFVZOPNBSA-N. The full InChI is InChI=1S/C32H27NO4/c1-18-4-8-20(9-5-18)26(21-10-6-19(2)7-11-21)27-24-16-17-25(27)29-28(24)30(34)33(31(29)35)23-14-12-22(13-15-23)32(36)37-3/h4-17,24-25,28-29H,1-3H3/t24-,25-,28-,29+/m0/s1.
What are the key properties of methyl 4-[(1R,2S,6R,7R)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?
methyl 4-[(1R,2S,6R,7R)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate has a molecular weight of 489.57 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R,2S,6R,7R)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate is sourced from PubChem (CID 126055065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).