(1S,7R)-4-(4-methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

C40H29NO3 — CID 44522069

IUPAC(1S,7R)-4-(4-methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
SMILESCc1ccc(N2C(=O)C3C(C2=O)[C@]2(c4ccccc4)C(=O)[C@@]3(c3ccccc3)C(c3ccccc3)=C2c2ccccc2)cc1
InChIInChI=1S/C40H29NO3/c1-26-22-24-31(25-23-26)41-36(42)34-35(37(41)43)40(30-20-12-5-13-21-30)33(28-16-8-3-9-17-28)32(27-14-6-2-7-15-27)39(34,38(40)44)29-18-10-4-11-19-29/h2-25,34-35H,1H3/t34?,35?,39-,40+
InChIKeyFCLDOLAQOJSJQS-RUPKOKTRSA-N
MW571.68 g/mol
LogP7.18
Rot. Bonds5

About (1S,7R)-4-(4-methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

(1S,7R)-4-(4-methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 44522069) has the molecular formula C40H29NO3 and a molecular weight of 571.68 g/mol. Its IUPAC name is (1S,7R)-4-(4-methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

Molecular Properties

Compound Name(1S,7R)-4-(4-methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
PubChem CID44522069
Molecular FormulaC40H29NO3
Molecular Weight571.68 g/mol
Exact Mass571.21
IUPAC Name(1S,7R)-4-(4-methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
SMILESCc1ccc(N2C(=O)C3C(C2=O)[C@]2(c4ccccc4)C(=O)[C@@]3(c3ccccc3)C(c3ccccc3)=C2c2ccccc2)cc1
InChIInChI=1S/C40H29NO3/c1-26-22-24-31(25-23-26)41-36(42)34-35(37(41)43)40(30-20-12-5-13-21-30)33(28-16-8-3-9-17-28)32(27-14-6-2-7-15-27)39(34,38(40)44)29-18-10-4-11-19-29/h2-25,34-35H,1H3/t34?,35?,39-,40+
InChIKeyFCLDOLAQOJSJQS-RUPKOKTRSA-N
XLogP7.18
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.68
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aR,4S,7R,7aS)-2-(4-((E)-3-(p-tolyl)acryloyl)phenyl)-3a,4,7,7atetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione (7c)
CID 126842604
(3aR,4S,7R,7aS)-2-(4-((E)-3-(m-tolyl)acryloyl)phenyl)-3a,4,7,7atetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione (7d)
CID 126842605
(3aR,4S,7R,7aS)-2-(4-((E)-3-(o-tolyl)acryloyl)phenyl)-3a,4,7,7atetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione (7e)
CID 126842606
4'-(4-Methylphenyl)-4'-azaspiro[cyclopropane-1,10'-tricyclo[5.2.1.0~2,6~]decane]-8'-ene-3',5'-dione
CID 2832419
2-benzyl-4,5,6,7-tetraphenyl-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3,8(2H)-trione
CID 2833385
4,5,6,7-tetraphenyl-2-(p-tolyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3,8(2H)-trione
CID 2844171
4,7-diethyl-5,6-diphenyl-2-[3-(trifluoromethyl)phenyl]-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3,8(2H)-trione
CID 3095563
4-(3-Methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 3105396
4-(4-Methyl-3-nitrophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 3105397
4-[4-Chloro-3-(trifluoromethyl)phenyl]-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5,10-trione
CID 3114254
4-(2-Fluorophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5,10-trione
CID 3114499
4-(4-Fluorophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5,10-trione
CID 3116985

Frequently Asked Questions

What is the IUPAC name of (1S,7R)-4-(4-methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The IUPAC name of (1S,7R)-4-(4-methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 44522069) is (1S,7R)-4-(4-methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.
What is the SMILES notation for (1S,7R)-4-(4-methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The canonical SMILES for (1S,7R)-4-(4-methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is Cc1ccc(N2C(=O)C3C(C2=O)[C@]2(c4ccccc4)C(=O)[C@@]3(c3ccccc3)C(c3ccccc3)=C2c2ccccc2)cc1.
What is the InChIKey of (1S,7R)-4-(4-methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The InChIKey is FCLDOLAQOJSJQS-RUPKOKTRSA-N. The full InChI is InChI=1S/C40H29NO3/c1-26-22-24-31(25-23-26)41-36(42)34-35(37(41)43)40(30-20-12-5-13-21-30)33(28-16-8-3-9-17-28)32(27-14-6-2-7-15-27)39(34,38(40)44)29-18-10-4-11-19-29/h2-25,34-35H,1H3/t34?,35?,39-,40+.
What are the key properties of (1S,7R)-4-(4-methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
(1S,7R)-4-(4-methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione has a molecular weight of 571.68 g/mol, XLogP of 7.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-4-(4-methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is sourced from PubChem (CID 44522069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).