9-bromo-6-chloro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;4,12-dimethyl-8-(2-pyridin-4-ylethyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;2-(4-methyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-pyridin-4-ylethanol;2-(12-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)-1-pyridin-4-ylethanol

C75H83BrClN15O2 — CID 157241475

IUPAC9-bromo-6-chloro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;4,12-dimethyl-8-(2-pyridin-4-ylethyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;2-(4-methyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-pyridin-4-ylethanol;2-(12-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)-1-pyridin-4-ylethanol
SMILESCN1CCc2c(c3ccncc3n2CC(O)c2ccncc2)C1.CN1CCc2c(c3ncccc3n2CC(O)c2ccncc2)C1.Cc1ccc(CCn2c3c(c4c(Br)ccc(Cl)c42)CN(C)CC3)cn1.Cc1cnc2c(c1)c1c(n2CCc2ccncc2)CCN(C)C1
InChIInChI=1S/C20H21BrClN3.C19H22N4.2C18H20N4O/c1-13-3-4-14(11-23-13)7-10-25-18-8-9-24(2)12-15(18)19-16(21)5-6-17(22)20(19)25;1-14-11-16-17-13-22(2)9-6-18(17)23(19(16)21-12-14)10-5-15-3-7-20-8-4-15;1-21-9-5-16-15(11-21)14-4-8-20-10-17(14)22(16)12-18(23)13-2-6-19-7-3-13;1-21-10-6-15-14(11-21)18-16(3-2-7-20-18)22(15)12-17(23)13-4-8-19-9-5-13/h3-6,11H,7-10,12H2,1-2H3;3-4,7-8,11-12H,5-6,9-10,13H2,1-2H3;2-4,6-8,10,18,23H,5,9,11-12H2,1H3;2-5,7-9,17,23H,6,10-12H2,1H3
InChIKeyAVGPLXXEFAAVTQ-UHFFFAOYSA-N
MW1341.95 g/mol
LogP12.27
Rot. Bonds12

About 9-bromo-6-chloro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;4,12-dimethyl-8-(2-pyridin-4-ylethyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;2-(4-methyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-pyridin-4-ylethanol;2-(12-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)-1-pyridin-4-ylethanol

9-bromo-6-chloro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;4,12-dimethyl-8-(2-pyridin-4-ylethyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;2-(4-methyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-pyridin-4-ylethanol;2-(12-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)-1-pyridin-4-ylethanol (PubChem CID 157241475) has the molecular formula C75H83BrClN15O2 and a molecular weight of 1341.95 g/mol. Its IUPAC name is 9-bromo-6-chloro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;4,12-dimethyl-8-(2-pyridin-4-ylethyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;2-(4-methyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-pyridin-4-ylethanol;2-(12-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)-1-pyridin-4-ylethanol.

Molecular Properties

Compound Name9-bromo-6-chloro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;4,12-dimethyl-8-(2-pyridin-4-ylethyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;2-(4-methyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-pyridin-4-ylethanol;2-(12-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)-1-pyridin-4-ylethanol
PubChem CID157241475
Molecular FormulaC75H83BrClN15O2
Molecular Weight1341.95 g/mol
Exact Mass1339.57
IUPAC Name9-bromo-6-chloro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;4,12-dimethyl-8-(2-pyridin-4-ylethyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;2-(4-methyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-pyridin-4-ylethanol;2-(12-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)-1-pyridin-4-ylethanol
SMILESCN1CCc2c(c3ccncc3n2CC(O)c2ccncc2)C1.CN1CCc2c(c3ncccc3n2CC(O)c2ccncc2)C1.Cc1ccc(CCn2c3c(c4c(Br)ccc(Cl)c42)CN(C)CC3)cn1.Cc1cnc2c(c1)c1c(n2CCc2ccncc2)CCN(C)C1
InChIInChI=1S/C20H21BrClN3.C19H22N4.2C18H20N4O/c1-13-3-4-14(11-23-13)7-10-25-18-8-9-24(2)12-15(18)19-16(21)5-6-17(22)20(19)25;1-14-11-16-17-13-22(2)9-6-18(17)23(19(16)21-12-14)10-5-15-3-7-20-8-4-15;1-21-9-5-16-15(11-21)14-4-8-20-10-17(14)22(16)12-18(23)13-2-6-19-7-3-13;1-21-10-6-15-14(11-21)18-16(3-2-7-20-18)22(15)12-17(23)13-4-8-19-9-5-13/h3-6,11H,7-10,12H2,1-2H3;3-4,7-8,11-12H,5-6,9-10,13H2,1-2H3;2-4,6-8,10,18,23H,5,9,11-12H2,1H3;2-5,7-9,17,23H,6,10-12H2,1H3
InChIKeyAVGPLXXEFAAVTQ-UHFFFAOYSA-N
XLogP12.27
TPSA163.37 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001341.95
LogP ≤ 512.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Analyze 9-bromo-6-chloro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;4,12-dimethyl-8-(2-pyridin-4-ylethyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;2-(4-methyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-pyridin-4-ylethanol;2-(12-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)-1-pyridin-4-ylethanol with MolForge

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Launch Full Analysis

Related Compounds

2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[4-(trifluoromethyl)phenyl]ethanol;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4,12-dimethyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene
CID 157268350
1-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-(1-oxidopyridin-1-ium-3-yl)propan-2-ol;2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-pyridin-4-ylethanol;2-(3-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl)-1-pyridin-4-ylethanol
CID 161407777
2-(4-Chloro-6,8,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-8-yl)-1-pyridin-4-ylethanol;4-methyl-8-[2-(6-methyl-3-pyridinyl)ethyl]-6,8,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene;1-pyridin-4-yl-2-(6,8,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-8-yl)ethanol;1-pyridin-4-yl-2-(6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol
CID 161788521
1-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-3-ylethanol;2-(2-hydroxy-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl)-1-pyridin-4-ylethanol;2-(3-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl)-1-pyridin-4-ylethanol
CID 162195208

Frequently Asked Questions

What is the IUPAC name of 9-bromo-6-chloro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;4,12-dimethyl-8-(2-pyridin-4-ylethyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;2-(4-methyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-pyridin-4-ylethanol;2-(12-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)-1-pyridin-4-ylethanol?
The IUPAC name of 9-bromo-6-chloro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;4,12-dimethyl-8-(2-pyridin-4-ylethyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;2-(4-methyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-pyridin-4-ylethanol;2-(12-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)-1-pyridin-4-ylethanol (CID 157241475) is 9-bromo-6-chloro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;4,12-dimethyl-8-(2-pyridin-4-ylethyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;2-(4-methyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-pyridin-4-ylethanol;2-(12-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)-1-pyridin-4-ylethanol.
What is the SMILES notation for 9-bromo-6-chloro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;4,12-dimethyl-8-(2-pyridin-4-ylethyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;2-(4-methyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-pyridin-4-ylethanol;2-(12-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)-1-pyridin-4-ylethanol?
The canonical SMILES for 9-bromo-6-chloro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;4,12-dimethyl-8-(2-pyridin-4-ylethyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;2-(4-methyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-pyridin-4-ylethanol;2-(12-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)-1-pyridin-4-ylethanol is CN1CCc2c(c3ccncc3n2CC(O)c2ccncc2)C1.CN1CCc2c(c3ncccc3n2CC(O)c2ccncc2)C1.Cc1ccc(CCn2c3c(c4c(Br)ccc(Cl)c42)CN(C)CC3)cn1.Cc1cnc2c(c1)c1c(n2CCc2ccncc2)CCN(C)C1.
What is the InChIKey of 9-bromo-6-chloro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;4,12-dimethyl-8-(2-pyridin-4-ylethyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;2-(4-methyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-pyridin-4-ylethanol;2-(12-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)-1-pyridin-4-ylethanol?
The InChIKey is AVGPLXXEFAAVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClN3.C19H22N4.2C18H20N4O/c1-13-3-4-14(11-23-13)7-10-25-18-8-9-24(2)12-15(18)19-16(21)5-6-17(22)20(19)25;1-14-11-16-17-13-22(2)9-6-18(17)23(19(16)21-12-14)10-5-15-3-7-20-8-4-15;1-21-9-5-16-15(11-21)14-4-8-20-10-17(14)22(16)12-18(23)13-2-6-19-7-3-13;1-21-10-6-15-14(11-21)18-16(3-2-7-20-18)22(15)12-17(23)13-4-8-19-9-5-13/h3-6,11H,7-10,12H2,1-2H3;3-4,7-8,11-12H,5-6,9-10,13H2,1-2H3;2-4,6-8,10,18,23H,5,9,11-12H2,1H3;2-5,7-9,17,23H,6,10-12H2,1H3.
What are the key properties of 9-bromo-6-chloro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;4,12-dimethyl-8-(2-pyridin-4-ylethyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;2-(4-methyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-pyridin-4-ylethanol;2-(12-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)-1-pyridin-4-ylethanol?
9-bromo-6-chloro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;4,12-dimethyl-8-(2-pyridin-4-ylethyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;2-(4-methyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-pyridin-4-ylethanol;2-(12-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)-1-pyridin-4-ylethanol has a molecular weight of 1341.95 g/mol, XLogP of 12.27, 12 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-6-chloro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;4,12-dimethyl-8-(2-pyridin-4-ylethyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;2-(4-methyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-pyridin-4-ylethanol;2-(12-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)-1-pyridin-4-ylethanol is sourced from PubChem (CID 157241475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).