7,8-diethyl-4,7-dimethyl-8-[2-[3-(2-methyldibenzofuran-1-yl)pyrido[2,3-b]pyrazin-4-ium-4-yl]ethyl]-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene

C38H38N6O+2 — CID 123650729

IUPAC7,8-diethyl-4,7-dimethyl-8-[2-[3-(2-methyldibenzofuran-1-yl)pyrido[2,3-b]pyrazin-4-ium-4-yl]ethyl]-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene
SMILESCCC1(C)n2nc(C)cc2-c2cccc[n+]2C1(CC)CC[n+]1c(-c2c(C)ccc3oc4ccccc4c23)cnc2cccnc21
InChIInChI=1S/C38H38N6O/c1-6-37(5)38(7-2,43-21-11-10-15-29(43)30-23-26(4)41-44(30)37)19-22-42-31(24-40-28-14-12-20-39-36(28)42)34-25(3)17-18-33-35(34)27-13-8-9-16-32(27)45-33/h8-18,20-21,23-24H,6-7,19,22H2,1-5H3/q+2
InChIKeyZTLFJUJMNFLIOJ-UHFFFAOYSA-N
MW594.76 g/mol
LogP7.59
Rot. Bonds6

About 7,8-diethyl-4,7-dimethyl-8-[2-[3-(2-methyldibenzofuran-1-yl)pyrido[2,3-b]pyrazin-4-ium-4-yl]ethyl]-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene

7,8-diethyl-4,7-dimethyl-8-[2-[3-(2-methyldibenzofuran-1-yl)pyrido[2,3-b]pyrazin-4-ium-4-yl]ethyl]-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene (PubChem CID 123650729) has the molecular formula C38H38N6O+2 and a molecular weight of 594.76 g/mol. Its IUPAC name is 7,8-diethyl-4,7-dimethyl-8-[2-[3-(2-methyldibenzofuran-1-yl)pyrido[2,3-b]pyrazin-4-ium-4-yl]ethyl]-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene.

Molecular Properties

Compound Name7,8-diethyl-4,7-dimethyl-8-[2-[3-(2-methyldibenzofuran-1-yl)pyrido[2,3-b]pyrazin-4-ium-4-yl]ethyl]-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene
PubChem CID123650729
Molecular FormulaC38H38N6O+2
Molecular Weight594.76 g/mol
Exact Mass594.31
IUPAC Name7,8-diethyl-4,7-dimethyl-8-[2-[3-(2-methyldibenzofuran-1-yl)pyrido[2,3-b]pyrazin-4-ium-4-yl]ethyl]-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene
SMILESCCC1(C)n2nc(C)cc2-c2cccc[n+]2C1(CC)CC[n+]1c(-c2c(C)ccc3oc4ccccc4c23)cnc2cccnc21
InChIInChI=1S/C38H38N6O/c1-6-37(5)38(7-2,43-21-11-10-15-29(43)30-23-26(4)41-44(30)37)19-22-42-31(24-40-28-14-12-20-39-36(28)42)34-25(3)17-18-33-35(34)27-13-8-9-16-32(27)45-33/h8-18,20-21,23-24H,6-7,19,22H2,1-5H3/q+2
InChIKeyZTLFJUJMNFLIOJ-UHFFFAOYSA-N
XLogP7.59
TPSA64.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.76
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 7,8-diethyl-4,7-dimethyl-8-[2-[3-(2-methyldibenzofuran-1-yl)pyrido[2,3-b]pyrazin-4-ium-4-yl]ethyl]-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene 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

US9580437, Example 211
CID 121432916
US9580437, Example 209
CID 121433017
US9580437, Example 212
CID 121433018
N-(benzofuran-4-ylmethyl)-8-(6-(piperazin-1-
CID 139346258
6-[3-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2,3-dihydrochromen-4-one
CID 177380742
2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-[2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine
CID 127035046
2-butyl-7-methyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]imidazo[4,5-b]pyridine
CID 9847240
2-[5-[(2-Butylimidazo[4,5-b]pyridin-3-yl)methyl]-3-fluoro-1-benzofuran-2-yl]benzonitrile
CID 67880830
(1S)-1-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[6-(1-methylindazol-5-yl)-2-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 118457167
12-[2-[7,8-Diethyl-3,7-dimethyl-4-(trifluoromethyl)-5,6-diaza-3,9-diazoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]ethyl]-16-oxa-6,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 123146177
8-Butyl-14-[7,7-diethyl-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-ylidene]-3-oxa-17,20-diaza-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
CID 123197392
14-[2-[7,8-Diethyl-7-methyl-4-(trifluoromethyl)-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]ethyl]-9-oxa-17,20-diaza-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 123206290

Frequently Asked Questions

What is the IUPAC name of 7,8-diethyl-4,7-dimethyl-8-[2-[3-(2-methyldibenzofuran-1-yl)pyrido[2,3-b]pyrazin-4-ium-4-yl]ethyl]-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene?
The IUPAC name of 7,8-diethyl-4,7-dimethyl-8-[2-[3-(2-methyldibenzofuran-1-yl)pyrido[2,3-b]pyrazin-4-ium-4-yl]ethyl]-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene (CID 123650729) is 7,8-diethyl-4,7-dimethyl-8-[2-[3-(2-methyldibenzofuran-1-yl)pyrido[2,3-b]pyrazin-4-ium-4-yl]ethyl]-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene.
What is the SMILES notation for 7,8-diethyl-4,7-dimethyl-8-[2-[3-(2-methyldibenzofuran-1-yl)pyrido[2,3-b]pyrazin-4-ium-4-yl]ethyl]-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene?
The canonical SMILES for 7,8-diethyl-4,7-dimethyl-8-[2-[3-(2-methyldibenzofuran-1-yl)pyrido[2,3-b]pyrazin-4-ium-4-yl]ethyl]-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene is CCC1(C)n2nc(C)cc2-c2cccc[n+]2C1(CC)CC[n+]1c(-c2c(C)ccc3oc4ccccc4c23)cnc2cccnc21.
What is the InChIKey of 7,8-diethyl-4,7-dimethyl-8-[2-[3-(2-methyldibenzofuran-1-yl)pyrido[2,3-b]pyrazin-4-ium-4-yl]ethyl]-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene?
The InChIKey is ZTLFJUJMNFLIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N6O/c1-6-37(5)38(7-2,43-21-11-10-15-29(43)30-23-26(4)41-44(30)37)19-22-42-31(24-40-28-14-12-20-39-36(28)42)34-25(3)17-18-33-35(34)27-13-8-9-16-32(27)45-33/h8-18,20-21,23-24H,6-7,19,22H2,1-5H3/q+2.
What are the key properties of 7,8-diethyl-4,7-dimethyl-8-[2-[3-(2-methyldibenzofuran-1-yl)pyrido[2,3-b]pyrazin-4-ium-4-yl]ethyl]-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene?
7,8-diethyl-4,7-dimethyl-8-[2-[3-(2-methyldibenzofuran-1-yl)pyrido[2,3-b]pyrazin-4-ium-4-yl]ethyl]-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene has a molecular weight of 594.76 g/mol, XLogP of 7.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-diethyl-4,7-dimethyl-8-[2-[3-(2-methyldibenzofuran-1-yl)pyrido[2,3-b]pyrazin-4-ium-4-yl]ethyl]-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene is sourced from PubChem (CID 123650729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).