(1R,2R,6S,7R)-4-(3,4-dimethylphenyl)-1,7-dimethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

C31H27NO3 — CID 98112538

IUPAC(1R,2R,6S,7R)-4-(3,4-dimethylphenyl)-1,7-dimethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
SMILESCc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(C)C(=O)[C@@]3(C)C(c3ccccc3)=C2c2ccccc2)cc1C
InChIInChI=1S/C31H27NO3/c1-18-15-16-22(17-19(18)2)32-27(33)25-26(28(32)34)31(4)24(21-13-9-6-10-14-21)23(30(25,3)29(31)35)20-11-7-5-8-12-20/h5-17,25-26H,1-4H3/t25-,26+,30-,31-/m0/s1
InChIKeyWKJNHEHSYQCKHN-XCBLRWGCSA-N
MW461.56 g/mol
LogP5.63
Rot. Bonds3

About (1R,2R,6S,7R)-4-(3,4-dimethylphenyl)-1,7-dimethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

(1R,2R,6S,7R)-4-(3,4-dimethylphenyl)-1,7-dimethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 98112538) has the molecular formula C31H27NO3 and a molecular weight of 461.56 g/mol. Its IUPAC name is (1R,2R,6S,7R)-4-(3,4-dimethylphenyl)-1,7-dimethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

Molecular Properties

Compound Name(1R,2R,6S,7R)-4-(3,4-dimethylphenyl)-1,7-dimethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
PubChem CID98112538
Molecular FormulaC31H27NO3
Molecular Weight461.56 g/mol
Exact Mass461.20
IUPAC Name(1R,2R,6S,7R)-4-(3,4-dimethylphenyl)-1,7-dimethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
SMILESCc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(C)C(=O)[C@@]3(C)C(c3ccccc3)=C2c2ccccc2)cc1C
InChIInChI=1S/C31H27NO3/c1-18-15-16-22(17-19(18)2)32-27(33)25-26(28(32)34)31(4)24(21-13-9-6-10-14-21)23(30(25,3)29(31)35)20-11-7-5-8-12-20/h5-17,25-26H,1-4H3/t25-,26+,30-,31-/m0/s1
InChIKeyWKJNHEHSYQCKHN-XCBLRWGCSA-N
XLogP5.63
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 55.63
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'}

Analyze (1R,2R,6S,7R)-4-(3,4-dimethylphenyl)-1,7-dimethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione with MolForge

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Related Compounds

(15R,19R)-17-(3,4-dimethylphenyl)-1,8-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1336838
1,7-bis(4-chlorophenyl)-4-(3,4-dimethylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 3314488
(1S,2S,6S,7R)-1,7-dimethyl-4-(4-nitrophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98227516
(1R,2R,6R,7R)-1,7-dimethyl-4-(3-nitrophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98152672
(1S,2S,6R,7S)-4-(3-chloro-4-methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98118274
(1R,2R,6S,7R)-1,7-dimethyl-4-(2-methyl-4-nitrophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98114252
(1S,2R,6S,7R)-4-(3-chloro-4-methylphenyl)-1,7-diethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 2244496
(1S,2S,6R,7R)-1,7-dimethyl-4-naphthalen-1-yl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 9497679
(1R,2S,6R,7R)-4-(3-chloro-4-methylphenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 124600492
(1R,2R,6S,7S)-4-(3-bromophenyl)-1-methyl-8,9-diphenyl-7-propyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 9497684
(1S,2S,6R,7R)-1-ethyl-7-methyl-8,9-diphenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 1275195
(1S,2R,6R,7R)-1-ethyl-7-methyl-4-(4-nitrophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 27266907

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R)-4-(3,4-dimethylphenyl)-1,7-dimethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The IUPAC name of (1R,2R,6S,7R)-4-(3,4-dimethylphenyl)-1,7-dimethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 98112538) is (1R,2R,6S,7R)-4-(3,4-dimethylphenyl)-1,7-dimethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.
What is the SMILES notation for (1R,2R,6S,7R)-4-(3,4-dimethylphenyl)-1,7-dimethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The canonical SMILES for (1R,2R,6S,7R)-4-(3,4-dimethylphenyl)-1,7-dimethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(C)C(=O)[C@@]3(C)C(c3ccccc3)=C2c2ccccc2)cc1C.
What is the InChIKey of (1R,2R,6S,7R)-4-(3,4-dimethylphenyl)-1,7-dimethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The InChIKey is WKJNHEHSYQCKHN-XCBLRWGCSA-N. The full InChI is InChI=1S/C31H27NO3/c1-18-15-16-22(17-19(18)2)32-27(33)25-26(28(32)34)31(4)24(21-13-9-6-10-14-21)23(30(25,3)29(31)35)20-11-7-5-8-12-20/h5-17,25-26H,1-4H3/t25-,26+,30-,31-/m0/s1.
What are the key properties of (1R,2R,6S,7R)-4-(3,4-dimethylphenyl)-1,7-dimethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
(1R,2R,6S,7R)-4-(3,4-dimethylphenyl)-1,7-dimethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione has a molecular weight of 461.56 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7R)-4-(3,4-dimethylphenyl)-1,7-dimethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is sourced from PubChem (CID 98112538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).