(1S,7R,10S,11R)-4,10,11-trimethyl-1,7-bis(4-methylphenyl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C25H27N3O2 — CID 10811053

IUPAC(1S,7R,10S,11R)-4,10,11-trimethyl-1,7-bis(4-methylphenyl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCc1ccc([C@@]23C=C[C@@](c4ccc(C)cc4)([C@@H](C)[C@H]2C)n2c(=O)n(C)c(=O)n23)cc1
InChIInChI=1S/C25H27N3O2/c1-16-6-10-20(11-7-16)24-14-15-25(19(4)18(24)3,21-12-8-17(2)9-13-21)28-23(30)26(5)22(29)27(24)28/h6-15,18-19H,1-5H3/t18-,19+,24-,25+
InChIKeyCAVOVEIWHWBSQG-VHQMJQKASA-N
MW401.51 g/mol
LogP3.31
Rot. Bonds2

About (1S,7R,10S,11R)-4,10,11-trimethyl-1,7-bis(4-methylphenyl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

(1S,7R,10S,11R)-4,10,11-trimethyl-1,7-bis(4-methylphenyl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 10811053) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is (1S,7R,10S,11R)-4,10,11-trimethyl-1,7-bis(4-methylphenyl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,7R,10S,11R)-4,10,11-trimethyl-1,7-bis(4-methylphenyl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID10811053
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name(1S,7R,10S,11R)-4,10,11-trimethyl-1,7-bis(4-methylphenyl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCc1ccc([C@@]23C=C[C@@](c4ccc(C)cc4)([C@@H](C)[C@H]2C)n2c(=O)n(C)c(=O)n23)cc1
InChIInChI=1S/C25H27N3O2/c1-16-6-10-20(11-7-16)24-14-15-25(19(4)18(24)3,21-12-8-17(2)9-13-21)28-23(30)26(5)22(29)27(24)28/h6-15,18-19H,1-5H3/t18-,19+,24-,25+
InChIKeyCAVOVEIWHWBSQG-VHQMJQKASA-N
XLogP3.31
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,7R,10S,11R)-4,10,11-trimethyl-1,7-bis(4-methylphenyl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione with MolForge

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Related Compounds

5,8-Etheno-1H-cyclobuta(d)(1,2,4)triazolo(1,2-a)pyridazine-1,3(2H)-dione, 5,5a,7a,8-tetrahydro-2-methyl-6-phenyl-
CID 429409
11-Methyl-9,11,13-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione
CID 13641377
(2S,15R)-25-methyl-23,25,27-triazaheptacyclo[14.6.5.02,15.03,8.09,14.017,22.023,27]heptacosa-3,5,7,9,11,13,17,19,21-nonaene-24,26-dione
CID 176434429
5,8-Ethano-1H-[1,2,4]triazolo[1,2-a]pyridazine-1,3(2H)-dione, 5,6,7,8-tetrahydro-2-methyl-5,8-diphenyl-
CID 563506
1,2,4-Triazolidine-3,5-dione, 1-(1,4-diphenylcyclohexyl)-4-methyl-
CID 563525
2,4,6-Triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione, 4-methyl-1,7-diphenyl-
CID 616067
10,10,13,16,16-Pentamethyl-8-phenyl-11,13,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 13166425
17-Methyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 2802753
17-(2,2-Dimethylpropyl)-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 2802754
(1R,7S,8R)-4-methyl-8-phenyl-2,4,6-triazatricyclo[5.2.2.02,6]undecane-3,5-dione
CID 10038827
(1R,7S)-4-methyl-8-phenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 10378382
(1R,7S,8S)-4-methyl-8-phenyl-2,4,6-triazatricyclo[5.2.2.02,6]undecane-3,5-dione
CID 10423323

Frequently Asked Questions

What is the IUPAC name of (1S,7R,10S,11R)-4,10,11-trimethyl-1,7-bis(4-methylphenyl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (1S,7R,10S,11R)-4,10,11-trimethyl-1,7-bis(4-methylphenyl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 10811053) is (1S,7R,10S,11R)-4,10,11-trimethyl-1,7-bis(4-methylphenyl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for (1S,7R,10S,11R)-4,10,11-trimethyl-1,7-bis(4-methylphenyl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1S,7R,10S,11R)-4,10,11-trimethyl-1,7-bis(4-methylphenyl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is Cc1ccc([C@@]23C=C[C@@](c4ccc(C)cc4)([C@@H](C)[C@H]2C)n2c(=O)n(C)c(=O)n23)cc1.
What is the InChIKey of (1S,7R,10S,11R)-4,10,11-trimethyl-1,7-bis(4-methylphenyl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is CAVOVEIWHWBSQG-VHQMJQKASA-N. The full InChI is InChI=1S/C25H27N3O2/c1-16-6-10-20(11-7-16)24-14-15-25(19(4)18(24)3,21-12-8-17(2)9-13-21)28-23(30)26(5)22(29)27(24)28/h6-15,18-19H,1-5H3/t18-,19+,24-,25+.
What are the key properties of (1S,7R,10S,11R)-4,10,11-trimethyl-1,7-bis(4-methylphenyl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1S,7R,10S,11R)-4,10,11-trimethyl-1,7-bis(4-methylphenyl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 401.51 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R,10S,11R)-4,10,11-trimethyl-1,7-bis(4-methylphenyl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 10811053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).