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

C43H35NO5 — CID 99692486

IUPAC(1R,2S,6S,7R)-4-(2,4-dimethylphenyl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
SMILESCOc1ccc(C2=C(c3ccc(OC)cc3)[C@@]3(c4ccccc4)C(=O)[C@@]2(c2ccccc2)[C@H]2C(=O)N(c4ccc(C)cc4C)C(=O)[C@@H]23)cc1
InChIInChI=1S/C43H35NO5/c1-26-15-24-34(27(2)25-26)44-39(45)37-38(40(44)46)43(31-13-9-6-10-14-31)36(29-18-22-33(49-4)23-19-29)35(28-16-20-32(48-3)21-17-28)42(37,41(43)47)30-11-7-5-8-12-30/h5-25,37-38H,1-4H3/t37-,38-,42-,43-/m1/s1
InChIKeyCCGSOPKDMKKYLG-ULQRSLTBSA-N
MW645.75 g/mol
LogP7.51
Rot. Bonds7

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

(1R,2S,6S,7R)-4-(2,4-dimethylphenyl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 99692486) has the molecular formula C43H35NO5 and a molecular weight of 645.75 g/mol. Its IUPAC name is (1R,2S,6S,7R)-4-(2,4-dimethylphenyl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

Molecular Properties

Compound Name(1R,2S,6S,7R)-4-(2,4-dimethylphenyl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
PubChem CID99692486
Molecular FormulaC43H35NO5
Molecular Weight645.75 g/mol
Exact Mass645.25
IUPAC Name(1R,2S,6S,7R)-4-(2,4-dimethylphenyl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
SMILESCOc1ccc(C2=C(c3ccc(OC)cc3)[C@@]3(c4ccccc4)C(=O)[C@@]2(c2ccccc2)[C@H]2C(=O)N(c4ccc(C)cc4C)C(=O)[C@@H]23)cc1
InChIInChI=1S/C43H35NO5/c1-26-15-24-34(27(2)25-26)44-39(45)37-38(40(44)46)43(31-13-9-6-10-14-31)36(29-18-22-33(49-4)23-19-29)35(28-16-20-32(48-3)21-17-28)42(37,41(43)47)30-11-7-5-8-12-30/h5-25,37-38H,1-4H3/t37-,38-,42-,43-/m1/s1
InChIKeyCCGSOPKDMKKYLG-ULQRSLTBSA-N
XLogP7.51
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.75
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(1S,2S,6R,7S)-4-(2,4-dimethylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98044889
(1S,2S,6R,7R)-8,9-bis(4-methoxyphenyl)-4-(2-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 99724508
(1S,2S,6R,7S)-8,9-bis(4-methoxyphenyl)-4-(4-methyl-2-nitrophenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 99652587
(1S,2R,6S,7S)-8,9-bis(4-methoxyphenyl)-4-(3-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98068704
(1S,2S,6R,7S)-4-(5-chloro-2-methylphenyl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 99652212
4-(2-methoxyphenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 5036309
(1S,2S,6R,7S)-8,9-bis(4-methoxyphenyl)-4-naphthalen-1-yl-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 99724064
8,9-bis(4-methoxyphenyl)-4-(2-nitrophenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 3107650
(1S,2S,6R,7S)-8,9-bis(4-methoxyphenyl)-4-(2-nitrophenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 99721937
(1R,2S,6R,7R)-8,9-bis(4-methoxyphenyl)-4-(2-nitrophenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 99652583
(1R,2R,6S,7S)-4-(4-chlorophenyl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 100811527
(1R,2R,6R,7R)-4-(4-chlorophenyl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 100887064

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-4-(2,4-dimethylphenyl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The IUPAC name of (1R,2S,6S,7R)-4-(2,4-dimethylphenyl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 99692486) is (1R,2S,6S,7R)-4-(2,4-dimethylphenyl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.
What is the SMILES notation for (1R,2S,6S,7R)-4-(2,4-dimethylphenyl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The canonical SMILES for (1R,2S,6S,7R)-4-(2,4-dimethylphenyl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is COc1ccc(C2=C(c3ccc(OC)cc3)[C@@]3(c4ccccc4)C(=O)[C@@]2(c2ccccc2)[C@H]2C(=O)N(c4ccc(C)cc4C)C(=O)[C@@H]23)cc1.
What is the InChIKey of (1R,2S,6S,7R)-4-(2,4-dimethylphenyl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The InChIKey is CCGSOPKDMKKYLG-ULQRSLTBSA-N. The full InChI is InChI=1S/C43H35NO5/c1-26-15-24-34(27(2)25-26)44-39(45)37-38(40(44)46)43(31-13-9-6-10-14-31)36(29-18-22-33(49-4)23-19-29)35(28-16-20-32(48-3)21-17-28)42(37,41(43)47)30-11-7-5-8-12-30/h5-25,37-38H,1-4H3/t37-,38-,42-,43-/m1/s1.
What are the key properties of (1R,2S,6S,7R)-4-(2,4-dimethylphenyl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
(1R,2S,6S,7R)-4-(2,4-dimethylphenyl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione has a molecular weight of 645.75 g/mol, XLogP of 7.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R)-4-(2,4-dimethylphenyl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is sourced from PubChem (CID 99692486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).