5-methyl-11,12,13-triphenyl-3,5,7-triazahexacyclo[6.5.0.02,10.03,7.09,12.011,13]tridecane-4,6-dione

C29H23N3O2 — CID 90487273

IUPAC5-methyl-11,12,13-triphenyl-3,5,7-triazahexacyclo[6.5.0.02,10.03,7.09,12.011,13]tridecane-4,6-dione
SMILESCn1c(=O)n2n(c1=O)C1C3C2C2C1C1(c4ccccc4)C3(c3ccccc3)C21c1ccccc1
InChIInChI=1S/C29H23N3O2/c1-30-25(33)31-23-20-21-24(32(31)26(30)34)22(23)29(19-15-9-4-10-16-19)27(20,17-11-5-2-6-12-17)28(21,29)18-13-7-3-8-14-18/h2-16,20-24H,1H3
InChIKeySBJLQVSJKNLARL-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.16
Rot. Bonds3

About 5-methyl-11,12,13-triphenyl-3,5,7-triazahexacyclo[6.5.0.02,10.03,7.09,12.011,13]tridecane-4,6-dione

5-methyl-11,12,13-triphenyl-3,5,7-triazahexacyclo[6.5.0.02,10.03,7.09,12.011,13]tridecane-4,6-dione (PubChem CID 90487273) has the molecular formula C29H23N3O2 and a molecular weight of 445.52 g/mol. Its IUPAC name is 5-methyl-11,12,13-triphenyl-3,5,7-triazahexacyclo[6.5.0.02,10.03,7.09,12.011,13]tridecane-4,6-dione.

Molecular Properties

Compound Name5-methyl-11,12,13-triphenyl-3,5,7-triazahexacyclo[6.5.0.02,10.03,7.09,12.011,13]tridecane-4,6-dione
PubChem CID90487273
Molecular FormulaC29H23N3O2
Molecular Weight445.52 g/mol
Exact Mass445.18
IUPAC Name5-methyl-11,12,13-triphenyl-3,5,7-triazahexacyclo[6.5.0.02,10.03,7.09,12.011,13]tridecane-4,6-dione
SMILESCn1c(=O)n2n(c1=O)C1C3C2C2C1C1(c4ccccc4)C3(c3ccccc3)C21c1ccccc1
InChIInChI=1S/C29H23N3O2/c1-30-25(33)31-23-20-21-24(32(31)26(30)34)22(23)29(19-15-9-4-10-16-19)27(20,17-11-5-2-6-12-17)28(21,29)18-13-7-3-8-14-18/h2-16,20-24H,1H3
InChIKeySBJLQVSJKNLARL-UHFFFAOYSA-N
XLogP3.16
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-methyl-11,12,13-triphenyl-3,5,7-triazahexacyclo[6.5.0.02,10.03,7.09,12.011,13]tridecane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-10-(1,2,3-triphenylcycloprop-2-en-1-yl)-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 90487274
5,12-dimethyl-2,2-diphenyl-3,5,7,10,12,14-hexazapentacyclo[7.5.2.01,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 615111
(1R,2R,3R,9S,10S,11S,12S,13R)-1-(benzhydryloxymethyl)-6-methyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione
CID 119079370
(1S,10S)-13-hydroxy-13-(4-methylphenyl)-6-phenyl-4,6,8-triazahexacyclo[7.5.0.02,14.03,11.04,8.010,12]tetradecane-5,7-dione
CID 166637036
(1R,7R)-4,8-dimethyl-1,11-diphenyl-2,4,6,8,10-pentazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 11793862
(1R,4R,5S,6R,7R,8S)-3,4,5-triphenyl-9,10-diazapentacyclo[4.4.0.02,8.03,5.04,7]dec-9-ene
CID 119079460
1,3-dimethyl-5-phenyl-1,3,5-triazinane-2,4,6-trione
CID 15555687
(1S,4R,5R,6R,7S,8R)-3,4,5-triphenyl-9,10-diazapentacyclo[4.4.0.02,8.03,5.04,7]dec-9-ene
CID 119079459
(1R,2S,10S,11S,12R,13R)-3-(benzhydryloxymethyl)-6-methyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione
CID 119079013
(1S,2S,8S,10R,11S,12S)-10-methyl-5-phenyl-3,5,7-triazapentacyclo[6.4.0.02,11.03,7.010,12]dodecane-4,6-dione
CID 98557315
2,2,8,8,11-pentamethyl-6,6-diphenyl-1,4,5,9,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),4-diene-10,12-dione
CID 13166423
(5S,8R)-2,5,8-trimethyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
CID 91753988

Frequently Asked Questions

What is the IUPAC name of 5-methyl-11,12,13-triphenyl-3,5,7-triazahexacyclo[6.5.0.02,10.03,7.09,12.011,13]tridecane-4,6-dione?
The IUPAC name of 5-methyl-11,12,13-triphenyl-3,5,7-triazahexacyclo[6.5.0.02,10.03,7.09,12.011,13]tridecane-4,6-dione (CID 90487273) is 5-methyl-11,12,13-triphenyl-3,5,7-triazahexacyclo[6.5.0.02,10.03,7.09,12.011,13]tridecane-4,6-dione.
What is the SMILES notation for 5-methyl-11,12,13-triphenyl-3,5,7-triazahexacyclo[6.5.0.02,10.03,7.09,12.011,13]tridecane-4,6-dione?
The canonical SMILES for 5-methyl-11,12,13-triphenyl-3,5,7-triazahexacyclo[6.5.0.02,10.03,7.09,12.011,13]tridecane-4,6-dione is Cn1c(=O)n2n(c1=O)C1C3C2C2C1C1(c4ccccc4)C3(c3ccccc3)C21c1ccccc1.
What is the InChIKey of 5-methyl-11,12,13-triphenyl-3,5,7-triazahexacyclo[6.5.0.02,10.03,7.09,12.011,13]tridecane-4,6-dione?
The InChIKey is SBJLQVSJKNLARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O2/c1-30-25(33)31-23-20-21-24(32(31)26(30)34)22(23)29(19-15-9-4-10-16-19)27(20,17-11-5-2-6-12-17)28(21,29)18-13-7-3-8-14-18/h2-16,20-24H,1H3.
What are the key properties of 5-methyl-11,12,13-triphenyl-3,5,7-triazahexacyclo[6.5.0.02,10.03,7.09,12.011,13]tridecane-4,6-dione?
5-methyl-11,12,13-triphenyl-3,5,7-triazahexacyclo[6.5.0.02,10.03,7.09,12.011,13]tridecane-4,6-dione has a molecular weight of 445.52 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-11,12,13-triphenyl-3,5,7-triazahexacyclo[6.5.0.02,10.03,7.09,12.011,13]tridecane-4,6-dione is sourced from PubChem (CID 90487273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).