3-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-5-[6-[4-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-1,3-oxazol-2-yl]naphthalen-2-yl]-1,3,4-oxadiazol-3-ium

C71H46N11O2+ — CID 123581659

IUPAC3-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-5-[6-[4-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-1,3-oxazol-2-yl]naphthalen-2-yl]-1,3,4-oxadiazol-3-ium
SMILESCc1cc2c(cn1)c1cc(-c3cccc(-c4ncccc4-c4ccccc4)n3)ccc1n2-c1coc(-c2ccc3cc(-c4n[n+](-n5c6ccc(-c7cccc(-c8ncccc8-c8ccccc8)n7)cc6c6cnc(C)cc65)co4)ccc3c2)n1
InChIInChI=1S/C71H46N11O2/c1-43-33-65-57(39-74-43)55-37-49(59-19-9-21-61(76-59)68-53(17-11-31-72-68)45-13-5-3-6-14-45)27-29-63(55)81(65)67-41-83-70(78-67)51-25-23-48-36-52(26-24-47(48)35-51)71-79-80(42-84-71)82-64-30-28-50(38-56(64)58-40-75-44(2)34-66(58)82)60-20-10-22-62(77-60)69-54(18-12-32-73-69)46-15-7-4-8-16-46/h3-42H,1-2H3/q+1
InChIKeyMUFOGZKGJYGQEF-UHFFFAOYSA-N
MW1085.22 g/mol
LogP15.94
Rot. Bonds10

About 3-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-5-[6-[4-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-1,3-oxazol-2-yl]naphthalen-2-yl]-1,3,4-oxadiazol-3-ium

3-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-5-[6-[4-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-1,3-oxazol-2-yl]naphthalen-2-yl]-1,3,4-oxadiazol-3-ium (PubChem CID 123581659) has the molecular formula C71H46N11O2+ and a molecular weight of 1085.22 g/mol. Its IUPAC name is 3-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-5-[6-[4-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-1,3-oxazol-2-yl]naphthalen-2-yl]-1,3,4-oxadiazol-3-ium.

Molecular Properties

Compound Name3-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-5-[6-[4-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-1,3-oxazol-2-yl]naphthalen-2-yl]-1,3,4-oxadiazol-3-ium
PubChem CID123581659
Molecular FormulaC71H46N11O2+
Molecular Weight1085.22 g/mol
Exact Mass1084.38
IUPAC Name3-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-5-[6-[4-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-1,3-oxazol-2-yl]naphthalen-2-yl]-1,3,4-oxadiazol-3-ium
SMILESCc1cc2c(cn1)c1cc(-c3cccc(-c4ncccc4-c4ccccc4)n3)ccc1n2-c1coc(-c2ccc3cc(-c4n[n+](-n5c6ccc(-c7cccc(-c8ncccc8-c8ccccc8)n7)cc6c6cnc(C)cc65)co4)ccc3c2)n1
InChIInChI=1S/C71H46N11O2/c1-43-33-65-57(39-74-43)55-37-49(59-19-9-21-61(76-59)68-53(17-11-31-72-68)45-13-5-3-6-14-45)27-29-63(55)81(65)67-41-83-70(78-67)51-25-23-48-36-52(26-24-47(48)35-51)71-79-80(42-84-71)82-64-30-28-50(38-56(64)58-40-75-44(2)34-66(58)82)60-20-10-22-62(77-60)69-54(18-12-32-73-69)46-15-7-4-8-16-46/h3-42H,1-2H3/q+1
InChIKeyMUFOGZKGJYGQEF-UHFFFAOYSA-N
XLogP15.94
TPSA143.14 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001085.22
LogP ≤ 515.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-5-[6-[4-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-1,3-oxazol-2-yl]naphthalen-2-yl]-1,3,4-oxadiazol-3-ium with MolForge

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Launch Full Analysis

Related Compounds

7-[[4-[5-(1,1-difluoroethyl)-1-methyl-1,2,4-triazol-3-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(4-imidazo[1,2-a]pyrazin-8-ylphenyl)methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-9-[[4-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-[[4-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 167665621
4-[3-Methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-2-[6-[4-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-1,3-oxazol-2-yl]naphthalen-2-yl]-1,3-oxazole
CID 57958405
2-[6-[4-[3-Methyl-8-[6-(2-phenylphenyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-1,3-oxazol-2-yl]naphthalen-2-yl]-4-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-1,3-oxazole
CID 90305843
Ethane;2-[6-[4-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]-1,2-dihydropyrido[4,3-b]indol-5-yl]-1,3-oxazol-2-yl]naphthalen-2-yl]-4-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-1,3-oxazole
CID 144417145
(2Z)-N-[[6-[3-methyl-5-[2-[6-[4-[3-methyl-8-[6-(4-phenyl-2-azabicyclo[4.1.0]hepta-2,4-dien-3-yl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-1,3-oxazol-2-yl]naphthalen-2-yl]-1,3-oxazol-4-yl]pyrido[4,3-b]indol-8-yl]-2-pyridinyl]methyl]-4-phenylpenta-2,4-dien-1-imine
CID 144423628
(1E,3Z)-1-[7-[5-[2-[6-[4-[8-[6-[5-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-2-methyl-2,3-dihydropyridin-6-yl]-2-pyridinyl]-3-methyl-6,7-dihydropyrido[4,3-b]indol-5-yl]-6H-1,3-oxazin-2-yl]naphthalen-2-yl]-1,3-oxazol-4-yl]-3-methylpyrido[4,3-b]indol-8-yl]-1-azacyclohepta-2,3,5,7-tetraen-2-yl]-N,N-dimethyl-2-(6-methylcyclohexa-2,4-dien-1-yl)penta-1,3-dien-1-amine
CID 144696745
N-[(1E,3Z)-2-(1-bicyclo[5.1.0]octa-2,3,5-trienyl)-1-[6-[4-[3-ethenyl-6-methyl-1-[2-[6-[4-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-1,3-oxazol-2-yl]naphthalen-2-yl]-1,3-oxazol-4-yl]pyrrolo[3,2-c]pyridin-2-yl]buta-2,3-dienyl]-2-pyridinyl]penta-1,3-dienyl]methanimine
CID 144738771
benzene;2-[6-[4-[5-methyl-14-[7-[3-(2-methylphenyl)-2-pyridinyl]-1-azacyclohepta-1,3,4,6-tetraen-2-yl]-4,9-diazatricyclo[8.5.0.02,8]pentadeca-1(10),2(8),3,5,6,11,14-heptaen-9-yl]-1,3-oxazol-2-yl]benzo[7]annulen-2-yl]-4-[(4S)-11-methyl-4-[6-(3-methyl-2-pyridinyl)-2-pyridinyl]-8,12-diazatricyclo[7.4.1.02,7]tetradeca-1(14),2(7),5,9(14),10,12-hexaen-8-yl]-1,3-oxazole
CID 144783159
Ethane;4-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-2-[6-[4-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-2,3-dihydro-1,3-oxazol-2-yl]naphthalen-2-yl]-1,3-oxazole
CID 144837079
N-[(1E,3Z)-1-[6-[3-methyl-5-[2-[6-[4-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-1,3-oxazol-2-yl]naphthalen-2-yl]-1,3-oxazol-4-yl]pyrido[4,3-b]indol-8-yl]-2-pyridinyl]-2-phenylpenta-1,3-dienyl]methanimine
CID 145661361
N-[(1Z)-6-[8-[2-[6-[4-[3,4-dimethyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-1,3-oxazol-2-yl]naphthalen-2-yl]-1-oxa-3-azacyclohexa-2,4,5-trien-4-yl]-12-methyl-8,13-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10,11-hexaen-4-yl]-1-(3-phenyl-2-pyridinyl)hexa-1,3,4-trienyl]methanimine
CID 145665715
(1R,2S,3R)-N-[8-amino-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2S,3S)-N-[8-amino-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1R,2R,3R)-N-[8-amino-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2R,3S)-N-[8-amino-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 157239127

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-5-[6-[4-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-1,3-oxazol-2-yl]naphthalen-2-yl]-1,3,4-oxadiazol-3-ium?
The IUPAC name of 3-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-5-[6-[4-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-1,3-oxazol-2-yl]naphthalen-2-yl]-1,3,4-oxadiazol-3-ium (CID 123581659) is 3-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-5-[6-[4-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-1,3-oxazol-2-yl]naphthalen-2-yl]-1,3,4-oxadiazol-3-ium.
What is the SMILES notation for 3-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-5-[6-[4-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-1,3-oxazol-2-yl]naphthalen-2-yl]-1,3,4-oxadiazol-3-ium?
The canonical SMILES for 3-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-5-[6-[4-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-1,3-oxazol-2-yl]naphthalen-2-yl]-1,3,4-oxadiazol-3-ium is Cc1cc2c(cn1)c1cc(-c3cccc(-c4ncccc4-c4ccccc4)n3)ccc1n2-c1coc(-c2ccc3cc(-c4n[n+](-n5c6ccc(-c7cccc(-c8ncccc8-c8ccccc8)n7)cc6c6cnc(C)cc65)co4)ccc3c2)n1.
What is the InChIKey of 3-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-5-[6-[4-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-1,3-oxazol-2-yl]naphthalen-2-yl]-1,3,4-oxadiazol-3-ium?
The InChIKey is MUFOGZKGJYGQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H46N11O2/c1-43-33-65-57(39-74-43)55-37-49(59-19-9-21-61(76-59)68-53(17-11-31-72-68)45-13-5-3-6-14-45)27-29-63(55)81(65)67-41-83-70(78-67)51-25-23-48-36-52(26-24-47(48)35-51)71-79-80(42-84-71)82-64-30-28-50(38-56(64)58-40-75-44(2)34-66(58)82)60-20-10-22-62(77-60)69-54(18-12-32-73-69)46-15-7-4-8-16-46/h3-42H,1-2H3/q+1.
What are the key properties of 3-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-5-[6-[4-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-1,3-oxazol-2-yl]naphthalen-2-yl]-1,3,4-oxadiazol-3-ium?
3-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-5-[6-[4-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-1,3-oxazol-2-yl]naphthalen-2-yl]-1,3,4-oxadiazol-3-ium has a molecular weight of 1085.22 g/mol, XLogP of 15.94, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-5-[6-[4-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-1,3-oxazol-2-yl]naphthalen-2-yl]-1,3,4-oxadiazol-3-ium is sourced from PubChem (CID 123581659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).