6,6,13-trimethyl-2-phenyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-dione

C21H21N5O2 — CID 135417573

IUPAC6,6,13-trimethyl-2-phenyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-dione
SMILESCc1nc2[nH]c(=O)c3c(n2n1)NC1=C(C(=O)CC(C)(C)C1)C3c1ccccc1
InChIInChI=1S/C21H21N5O2/c1-11-22-20-24-19(28)17-15(12-7-5-4-6-8-12)16-13(23-18(17)26(20)25-11)9-21(2,3)10-14(16)27/h4-8,15,23H,9-10H2,1-3H3,(H,22,24,25,28)
InChIKeyWWZQUBNUIFVZJT-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.93
Rot. Bonds1

About 6,6,13-trimethyl-2-phenyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-dione

6,6,13-trimethyl-2-phenyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-dione (PubChem CID 135417573) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 6,6,13-trimethyl-2-phenyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-dione.

Molecular Properties

Compound Name6,6,13-trimethyl-2-phenyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-dione
PubChem CID135417573
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name6,6,13-trimethyl-2-phenyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-dione
SMILESCc1nc2[nH]c(=O)c3c(n2n1)NC1=C(C(=O)CC(C)(C)C1)C3c1ccccc1
InChIInChI=1S/C21H21N5O2/c1-11-22-20-24-19(28)17-15(12-7-5-4-6-8-12)16-13(23-18(17)26(20)25-11)9-21(2,3)10-14(16)27/h4-8,15,23H,9-10H2,1-3H3,(H,22,24,25,28)
InChIKeyWWZQUBNUIFVZJT-UHFFFAOYSA-N
XLogP2.93
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6,6,13-trimethyl-2-phenyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-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

6-(4-ethylphenyl)-2,9,9-trimethyl-6,9,10,11-tetrahydro[1,2,4]triazolo[5',1':2,3]pyrimido[4,5-b]quinoline-5,7(4H,8H)-dione
CID 135417574
6-(4-fluorophenyl)-2,9,9-trimethyl-6,9,10,11-tetrahydro[1,2,4]triazolo[5',1':2,3]pyrimido[4,5-b]quinoline-5,7(4H,8H)-dione
CID 135417576
7-methyl-2-phenacyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 136747705
(2S,3R)-2-(4-fluorophenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),7,12,14-tetraene-4,17-dione
CID 135745651
(2R)-2-(4-fluorophenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-dione
CID 135783787
(2S)-2-(4-fluorophenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-dione
CID 135783788
2,6,6-trimethyl-9-phenyl-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 2967745
N-(2-benzyl-5-hydroxy[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)cyclohexanecarboxamide
CID 135465213
N-[5-hydroxy-2-(2-phenylethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]hexanamide
CID 135472109
N-(2-benzyl-5-hydroxy[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-phenylpropanamide
CID 135472237
N-(2-benzyl-5-hydroxy[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pentanamide
CID 135472252
N-[5-hydroxy-2-(2-phenylethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]cyclohexanecarboxamide
CID 135532032

Frequently Asked Questions

What is the IUPAC name of 6,6,13-trimethyl-2-phenyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-dione?
The IUPAC name of 6,6,13-trimethyl-2-phenyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-dione (CID 135417573) is 6,6,13-trimethyl-2-phenyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-dione.
What is the SMILES notation for 6,6,13-trimethyl-2-phenyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-dione?
The canonical SMILES for 6,6,13-trimethyl-2-phenyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-dione is Cc1nc2[nH]c(=O)c3c(n2n1)NC1=C(C(=O)CC(C)(C)C1)C3c1ccccc1.
What is the InChIKey of 6,6,13-trimethyl-2-phenyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-dione?
The InChIKey is WWZQUBNUIFVZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-11-22-20-24-19(28)17-15(12-7-5-4-6-8-12)16-13(23-18(17)26(20)25-11)9-21(2,3)10-14(16)27/h4-8,15,23H,9-10H2,1-3H3,(H,22,24,25,28).
What are the key properties of 6,6,13-trimethyl-2-phenyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-dione?
6,6,13-trimethyl-2-phenyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-dione has a molecular weight of 375.43 g/mol, XLogP of 2.93, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,13-trimethyl-2-phenyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-dione is sourced from PubChem (CID 135417573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).