3,5-dimethyl-11,12-diphenyl-3,5,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione

C22H17N5O2 — CID 133064236

IUPAC3,5-dimethyl-11,12-diphenyl-3,5,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
SMILESCn1c(=O)c2[nH]c3nc(-c4ccccc4)c(-c4ccccc4)nc3c2n(C)c1=O
InChIInChI=1S/C22H17N5O2/c1-26-19-17-20(25-18(19)21(28)27(2)22(26)29)24-16(14-11-7-4-8-12-14)15(23-17)13-9-5-3-6-10-13/h3-12H,1-2H3,(H,24,25)
InChIKeyQKTSPPRBQWUIQE-UHFFFAOYSA-N
MW383.41 g/mol
LogP2.84
Rot. Bonds2

About 3,5-dimethyl-11,12-diphenyl-3,5,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione

3,5-dimethyl-11,12-diphenyl-3,5,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione (PubChem CID 133064236) has the molecular formula C22H17N5O2 and a molecular weight of 383.41 g/mol. Its IUPAC name is 3,5-dimethyl-11,12-diphenyl-3,5,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione.

Molecular Properties

Compound Name3,5-dimethyl-11,12-diphenyl-3,5,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
PubChem CID133064236
Molecular FormulaC22H17N5O2
Molecular Weight383.41 g/mol
Exact Mass383.14
IUPAC Name3,5-dimethyl-11,12-diphenyl-3,5,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
SMILESCn1c(=O)c2[nH]c3nc(-c4ccccc4)c(-c4ccccc4)nc3c2n(C)c1=O
InChIInChI=1S/C22H17N5O2/c1-26-19-17-20(25-18(19)21(28)27(2)22(26)29)24-16(14-11-7-4-8-12-14)15(23-17)13-9-5-3-6-10-13/h3-12H,1-2H3,(H,24,25)
InChIKeyQKTSPPRBQWUIQE-UHFFFAOYSA-N
XLogP2.84
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3,5-dimethyl-11,12-diphenyl-3,5,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione with MolForge

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Related Compounds

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11,13-dimethyl-5,6-diphenyl-3,4,9,11,13-pentazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6-tetraene-8,12,14-trione
CID 46872791
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2-chloro-1-methyl-8-phenyl-7H-purin-6-one
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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-11,12-diphenyl-3,5,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione?
The IUPAC name of 3,5-dimethyl-11,12-diphenyl-3,5,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione (CID 133064236) is 3,5-dimethyl-11,12-diphenyl-3,5,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione.
What is the SMILES notation for 3,5-dimethyl-11,12-diphenyl-3,5,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione?
The canonical SMILES for 3,5-dimethyl-11,12-diphenyl-3,5,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione is Cn1c(=O)c2[nH]c3nc(-c4ccccc4)c(-c4ccccc4)nc3c2n(C)c1=O.
What is the InChIKey of 3,5-dimethyl-11,12-diphenyl-3,5,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione?
The InChIKey is QKTSPPRBQWUIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O2/c1-26-19-17-20(25-18(19)21(28)27(2)22(26)29)24-16(14-11-7-4-8-12-14)15(23-17)13-9-5-3-6-10-13/h3-12H,1-2H3,(H,24,25).
What are the key properties of 3,5-dimethyl-11,12-diphenyl-3,5,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione?
3,5-dimethyl-11,12-diphenyl-3,5,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione has a molecular weight of 383.41 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-11,12-diphenyl-3,5,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione is sourced from PubChem (CID 133064236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).