[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

C32H27NO4 — CID 124558987

IUPAC[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
SMILESCC(=O)Oc1cccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2=C(c2ccc(C)cc2)c2ccc(C)cc2)c1
InChIInChI=1S/C32H27NO4/c1-18-7-11-21(12-8-18)27(22-13-9-19(2)10-14-22)28-25-15-16-26(28)30-29(25)31(35)33(32(30)36)23-5-4-6-24(17-23)37-20(3)34/h4-17,25-26,29-30H,1-3H3/t25-,26-,29+,30+/m0/s1
InChIKeyZKPXOZJUTRJCRM-SRPPIYJJSA-N
MW489.57 g/mol
LogP5.65
Rot. Bonds4

About [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

[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 (PubChem CID 124558987) has the molecular formula C32H27NO4 and a molecular weight of 489.57 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID124558987
Molecular FormulaC32H27NO4
Molecular Weight489.57 g/mol
Exact Mass489.19
IUPAC Name[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
SMILESCC(=O)Oc1cccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2=C(c2ccc(C)cc2)c2ccc(C)cc2)c1
InChIInChI=1S/C32H27NO4/c1-18-7-11-21(12-8-18)27(22-13-9-19(2)10-14-22)28-25-15-16-26(28)30-29(25)31(35)33(32(30)36)23-5-4-6-24(17-23)37-20(3)34/h4-17,25-26,29-30H,1-3H3/t25-,26-,29+,30+/m0/s1
InChIKeyZKPXOZJUTRJCRM-SRPPIYJJSA-N
XLogP5.65
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 ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
(1S,2S,6S,7S)-10-[bis(4-methylphenyl)methylidene]-4-(3-bromophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126066566
(1R,2R,6R,7R)-4-(1,3-benzodioxol-5-yl)-10-[bis(4-methylphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98157541
(1S,2S,6S,7S)-10-benzhydrylidene-4-(4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98053249
[3-[(1S,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]phenyl] acetate
CID 7030872
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
[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] acetate
CID 98093031
methyl 3-(10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 3856530
[3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl] acetate
CID 2888659
[3-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] acetate
CID 1367697
[3-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] acetate
CID 98072295

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)Oc1cccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2=C(c2ccc(C)cc2)c2ccc(C)cc2)c1.
What is the InChIKey of [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?
The InChIKey is ZKPXOZJUTRJCRM-SRPPIYJJSA-N. The full InChI is InChI=1S/C32H27NO4/c1-18-7-11-21(12-8-18)27(22-13-9-19(2)10-14-22)28-25-15-16-26(28)30-29(25)31(35)33(32(30)36)23-5-4-6-24(17-23)37-20(3)34/h4-17,25-26,29-30H,1-3H3/t25-,26-,29+,30+/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 489.57 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 124558987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).