(1S,2R,6R,7R)-4-benzyl-10-[bis(4-methylphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C31H27NO2 — CID 27039294

IUPAC(1S,2R,6R,7R)-4-benzyl-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(Cc4ccccc4)C(=O)[C@@H]23)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H27NO2/c1-19-8-12-22(13-9-19)26(23-14-10-20(2)11-15-23)27-24-16-17-25(27)29-28(24)30(33)32(31(29)34)18-21-6-4-3-5-7-21/h3-17,24-25,28-29H,18H2,1-2H3/t24-,25+,28-,29-/m1/s1
InChIKeySRFOTTJWRPTJKS-WAWARTBOSA-N
MW445.56 g/mol
LogP5.72
Rot. Bonds4

About (1S,2R,6R,7R)-4-benzyl-10-[bis(4-methylphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,2R,6R,7R)-4-benzyl-10-[bis(4-methylphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 27039294) has the molecular formula C31H27NO2 and a molecular weight of 445.56 g/mol. Its IUPAC name is (1S,2R,6R,7R)-4-benzyl-10-[bis(4-methylphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6R,7R)-4-benzyl-10-[bis(4-methylphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID27039294
Molecular FormulaC31H27NO2
Molecular Weight445.56 g/mol
Exact Mass445.20
IUPAC Name(1S,2R,6R,7R)-4-benzyl-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(Cc4ccccc4)C(=O)[C@@H]23)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H27NO2/c1-19-8-12-22(13-9-19)26(23-14-10-20(2)11-15-23)27-24-16-17-25(27)29-28(24)30(33)32(31(29)34)18-21-6-4-3-5-7-21/h3-17,24-25,28-29H,18H2,1-2H3/t24-,25+,28-,29-/m1/s1
InChIKeySRFOTTJWRPTJKS-WAWARTBOSA-N
XLogP5.72
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,6R,7S)-4-benzyl-10-[bis(4-methoxyphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98161431
4-benzyl-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2857223
(1S,2S,6S,7S)-10-benzhydrylidene-4-(4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98053249
(3aR,4S,7S,7aR)-2-benzyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99734182
(1S,2R,6R,7S)-10-benzhydrylidene-4-(furan-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98053238
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
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
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
4,11-dibenzyl-7,14-bis(4-methylphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 3922692
(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
(1R,2R,6S,7S)-4-benzyl-10-cyclohexylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 974004

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7R)-4-benzyl-10-[bis(4-methylphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2R,6R,7R)-4-benzyl-10-[bis(4-methylphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 27039294) is (1S,2R,6R,7R)-4-benzyl-10-[bis(4-methylphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6R,7R)-4-benzyl-10-[bis(4-methylphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2R,6R,7R)-4-benzyl-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(Cc4ccccc4)C(=O)[C@@H]23)c2ccc(C)cc2)cc1.
What is the InChIKey of (1S,2R,6R,7R)-4-benzyl-10-[bis(4-methylphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is SRFOTTJWRPTJKS-WAWARTBOSA-N. The full InChI is InChI=1S/C31H27NO2/c1-19-8-12-22(13-9-19)26(23-14-10-20(2)11-15-23)27-24-16-17-25(27)29-28(24)30(33)32(31(29)34)18-21-6-4-3-5-7-21/h3-17,24-25,28-29H,18H2,1-2H3/t24-,25+,28-,29-/m1/s1.
What are the key properties of (1S,2R,6R,7R)-4-benzyl-10-[bis(4-methylphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2R,6R,7R)-4-benzyl-10-[bis(4-methylphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 445.56 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7R)-4-benzyl-10-[bis(4-methylphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 27039294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).