(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

C31H25NO4 — CID 98157541

IUPAC(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
SMILESCc1ccc(C(=C2[C@@H]3C=C[C@@H]2[C@H]2C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@@H]23)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H25NO4/c1-17-3-7-19(8-4-17)26(20-9-5-18(2)6-10-20)27-22-12-13-23(27)29-28(22)30(33)32(31(29)34)21-11-14-24-25(15-21)36-16-35-24/h3-15,22-23,28-29H,16H2,1-2H3/t22-,23-,28+,29+/m0/s1
InChIKeySQOQKSNNDLOWJL-BYSIJJKSSA-N
MW475.54 g/mol
LogP5.46
Rot. Bonds3

About (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

(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 (PubChem CID 98157541) has the molecular formula C31H25NO4 and a molecular weight of 475.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98157541
Molecular FormulaC31H25NO4
Molecular Weight475.54 g/mol
Exact Mass475.18
IUPAC Name(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
SMILESCc1ccc(C(=C2[C@@H]3C=C[C@@H]2[C@H]2C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@@H]23)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H25NO4/c1-17-3-7-19(8-4-17)26(20-9-5-18(2)6-10-20)27-22-12-13-23(27)29-28(22)30(33)32(31(29)34)21-11-14-24-25(15-21)36-16-35-24/h3-15,22-23,28-29H,16H2,1-2H3/t22-,23-,28+,29+/m0/s1
InChIKeySQOQKSNNDLOWJL-BYSIJJKSSA-N
XLogP5.46
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.54
LogP ≤ 55.46
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 (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 with MolForge

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Related Compounds

(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-[(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,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,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
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
(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
2-(1,3-benzodioxol-5-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 4990142
(1R,2R,6R,7R,8S,10R)-4-(1,3-benzodioxol-5-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99721084
2-[(1S,2S,6S,7S)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile
CID 100910918
(1R,2R,6S,7R)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23309432
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(C(=C2[C@@H]3C=C[C@@H]2[C@H]2C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@@H]23)c2ccc(C)cc2)cc1.
What is the InChIKey of (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?
The InChIKey is SQOQKSNNDLOWJL-BYSIJJKSSA-N. The full InChI is InChI=1S/C31H25NO4/c1-17-3-7-19(8-4-17)26(20-9-5-18(2)6-10-20)27-22-12-13-23(27)29-28(22)30(33)32(31(29)34)21-11-14-24-25(15-21)36-16-35-24/h3-15,22-23,28-29H,16H2,1-2H3/t22-,23-,28+,29+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 475.54 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98157541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).