3-[4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]-3-methoxyphenyl]-6-(4-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-[2-(3-methylpyrrolidin-1-yl)ethoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-[(3R)-3-methylpyrrolidin-1-yl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-(3-methoxy-4-pyrrolidin-1-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylpropoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[6-(3-methylpyrrolidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one

C175H174Cl7N29O17 — CID 162114493

IUPAC3-[4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]-3-methoxyphenyl]-6-(4-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-[2-(3-methylpyrrolidin-1-yl)ethoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-[(3R)-3-methylpyrrolidin-1-yl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-(3-methoxy-4-pyrrolidin-1-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylpropoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[6-(3-methylpyrrolidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCC1CCN(c2ccc(-n3cnn4cc(-c5ccc(Cl)cc5)cc4c3=O)cn2)C1.COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1N1CCCC1.COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1N1CC[C@@H](C)C1.COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OCC(C)(C)N1CCCC1.COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OCC(C)N1CCCC1.COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OCCN1CC2CCC1C2.COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OCCN1CCC(C)C1
InChIInChI=1S/C27H27ClN4O3.C27H29ClN4O3.2C26H27ClN4O3.C24H23ClN4O2.C23H21ClN4O2.C22H20ClN5O/c1-34-26-14-23(8-9-25(26)35-11-10-30-15-18-2-7-22(30)12-18)31-17-29-32-16-20(13-24(32)27(31)33)19-3-5-21(28)6-4-19;1-27(2,30-12-4-5-13-30)17-35-24-11-10-22(15-25(24)34-3)31-18-29-32-16-20(14-23(32)26(31)33)19-6-8-21(28)9-7-19;1-18-9-10-29(15-18)11-12-34-24-8-7-22(14-25(24)33-2)30-17-28-31-16-20(13-23(31)26(30)32)19-3-5-21(27)6-4-19;1-18(29-11-3-4-12-29)16-34-24-10-9-22(14-25(24)33-2)30-17-28-31-15-20(13-23(31)26(30)32)19-5-7-21(27)8-6-19;1-16-9-10-27(13-16)21-8-7-20(12-23(21)31-2)28-15-26-29-14-18(11-22(29)24(28)30)17-3-5-19(25)6-4-17;1-30-22-13-19(8-9-20(22)26-10-2-3-11-26)27-15-25-28-14-17(12-21(28)23(27)29)16-4-6-18(24)7-5-16;1-15-8-9-26(12-15)21-7-6-19(11-24-21)27-14-25-28-13-17(10-20(28)22(27)29)16-2-4-18(23)5-3-16/h3-6,8-9,13-14,16-18,22H,2,7,10-12,15H2,1H3;6-11,14-16,18H,4-5,12-13,17H2,1-3H3;3-8,13-14,16-18H,9-12,15H2,1-2H3;5-10,13-15,17-18H,3-4,11-12,16H2,1-2H3;3-8,11-12,14-16H,9-10,13H2,1-2H3;4-9,12-15H,2-3,10-11H2,1H3;2-7,10-11,13-15H,8-9,12H2,1H3/t;;;;16-;;/m....1../s1
InChIKeyZGOXIZKKYFLGRC-GLMYKAHDSA-N
MW3203.67 g/mol
LogP32.08
Rot. Bonds39

About 3-[4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]-3-methoxyphenyl]-6-(4-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-[2-(3-methylpyrrolidin-1-yl)ethoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-[(3R)-3-methylpyrrolidin-1-yl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-(3-methoxy-4-pyrrolidin-1-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylpropoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[6-(3-methylpyrrolidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one

3-[4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]-3-methoxyphenyl]-6-(4-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-[2-(3-methylpyrrolidin-1-yl)ethoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-[(3R)-3-methylpyrrolidin-1-yl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-(3-methoxy-4-pyrrolidin-1-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylpropoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[6-(3-methylpyrrolidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 162114493) has the molecular formula C175H174Cl7N29O17 and a molecular weight of 3203.67 g/mol. Its IUPAC name is 3-[4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]-3-methoxyphenyl]-6-(4-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-[2-(3-methylpyrrolidin-1-yl)ethoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-[(3R)-3-methylpyrrolidin-1-yl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-(3-methoxy-4-pyrrolidin-1-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylpropoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[6-(3-methylpyrrolidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-[4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]-3-methoxyphenyl]-6-(4-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-[2-(3-methylpyrrolidin-1-yl)ethoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-[(3R)-3-methylpyrrolidin-1-yl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-(3-methoxy-4-pyrrolidin-1-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylpropoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[6-(3-methylpyrrolidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID162114493
Molecular FormulaC175H174Cl7N29O17
Molecular Weight3203.67 g/mol
Exact Mass3198.15
IUPAC Name3-[4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]-3-methoxyphenyl]-6-(4-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-[2-(3-methylpyrrolidin-1-yl)ethoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-[(3R)-3-methylpyrrolidin-1-yl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-(3-methoxy-4-pyrrolidin-1-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylpropoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[6-(3-methylpyrrolidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCC1CCN(c2ccc(-n3cnn4cc(-c5ccc(Cl)cc5)cc4c3=O)cn2)C1.COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1N1CCCC1.COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1N1CC[C@@H](C)C1.COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OCC(C)(C)N1CCCC1.COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OCC(C)N1CCCC1.COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OCCN1CC2CCC1C2.COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OCCN1CCC(C)C1
InChIInChI=1S/C27H27ClN4O3.C27H29ClN4O3.2C26H27ClN4O3.C24H23ClN4O2.C23H21ClN4O2.C22H20ClN5O/c1-34-26-14-23(8-9-25(26)35-11-10-30-15-18-2-7-22(30)12-18)31-17-29-32-16-20(13-24(32)27(31)33)19-3-5-21(28)6-4-19;1-27(2,30-12-4-5-13-30)17-35-24-11-10-22(15-25(24)34-3)31-18-29-32-16-20(14-23(32)26(31)33)19-6-8-21(28)9-7-19;1-18-9-10-29(15-18)11-12-34-24-8-7-22(14-25(24)33-2)30-17-28-31-16-20(13-23(31)26(30)32)19-3-5-21(27)6-4-19;1-18(29-11-3-4-12-29)16-34-24-10-9-22(14-25(24)33-2)30-17-28-31-15-20(13-23(31)26(30)32)19-5-7-21(27)8-6-19;1-16-9-10-27(13-16)21-8-7-20(12-23(21)31-2)28-15-26-29-14-18(11-22(29)24(28)30)17-3-5-19(25)6-4-17;1-30-22-13-19(8-9-20(22)26-10-2-3-11-26)27-15-25-28-14-17(12-21(28)23(27)29)16-4-6-18(24)7-5-16;1-15-8-9-26(12-15)21-7-6-19(11-24-21)27-14-25-28-13-17(10-20(28)22(27)29)16-2-4-18(23)5-3-16/h3-6,8-9,13-14,16-18,22H,2,7,10-12,15H2,1H3;6-11,14-16,18H,4-5,12-13,17H2,1-3H3;3-8,13-14,16-18H,9-12,15H2,1-2H3;5-10,13-15,17-18H,3-4,11-12,16H2,1-2H3;3-8,11-12,14-16H,9-10,13H2,1-2H3;4-9,12-15H,2-3,10-11H2,1H3;2-7,10-11,13-15H,8-9,12H2,1H3/t;;;;16-;;/m....1../s1
InChIKeyZGOXIZKKYFLGRC-GLMYKAHDSA-N
XLogP32.08
TPSA402.97 Ų
H-Bond Donors
H-Bond Acceptors46
Rotatable Bonds39
Heavy Atoms228
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003203.67
LogP ≤ 532.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 3-[4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]-3-methoxyphenyl]-6-(4-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-[2-(3-methylpyrrolidin-1-yl)ethoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-[(3R)-3-methylpyrrolidin-1-yl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-(3-methoxy-4-pyrrolidin-1-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylpropoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[6-(3-methylpyrrolidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one with MolForge

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Related Compounds

6-(4-chlorophenyl)-3-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 45279489
[(3R)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2,3-dimethylbutanoate
CID 58423561
6-(4-chlorophenyl)-3-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 90985829
6-(4-chlorophenyl)-3-[6-[3-(3-hydroxyazetidin-1-yl)pyrrolidin-1-yl]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 45279869
[(3R)-1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl] (2S)-2-amino-3-methylbutanoate
CID 58423525
3-[4-[2-(3-aminoprop-1-en-2-yloxy)-2-methylpropoxy]-3-methoxyphenyl]-6-(5-chloro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 58423492
6-(4-chlorophenyl)-3-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 45279772
6-(5-chloropyrimidin-2-yl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 45278578
[(3R)-1-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2-amino-3-methylbutanoate
CID 58423440
6-(4-chlorophenyl)-3-[3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]thieno[3,2-d]pyrimidin-4-one
CID 58980830
[1-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate
CID 45279403
6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[1,2-a][1,3,5]triazin-4-one
CID 67391372

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]-3-methoxyphenyl]-6-(4-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-[2-(3-methylpyrrolidin-1-yl)ethoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-[(3R)-3-methylpyrrolidin-1-yl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-(3-methoxy-4-pyrrolidin-1-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylpropoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[6-(3-methylpyrrolidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3-[4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]-3-methoxyphenyl]-6-(4-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-[2-(3-methylpyrrolidin-1-yl)ethoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-[(3R)-3-methylpyrrolidin-1-yl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-(3-methoxy-4-pyrrolidin-1-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylpropoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[6-(3-methylpyrrolidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 162114493) is 3-[4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]-3-methoxyphenyl]-6-(4-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-[2-(3-methylpyrrolidin-1-yl)ethoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-[(3R)-3-methylpyrrolidin-1-yl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-(3-methoxy-4-pyrrolidin-1-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylpropoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[6-(3-methylpyrrolidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 3-[4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]-3-methoxyphenyl]-6-(4-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-[2-(3-methylpyrrolidin-1-yl)ethoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-[(3R)-3-methylpyrrolidin-1-yl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-(3-methoxy-4-pyrrolidin-1-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylpropoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[6-(3-methylpyrrolidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3-[4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]-3-methoxyphenyl]-6-(4-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-[2-(3-methylpyrrolidin-1-yl)ethoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-[(3R)-3-methylpyrrolidin-1-yl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-(3-methoxy-4-pyrrolidin-1-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylpropoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[6-(3-methylpyrrolidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is CC1CCN(c2ccc(-n3cnn4cc(-c5ccc(Cl)cc5)cc4c3=O)cn2)C1.COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1N1CCCC1.COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1N1CC[C@@H](C)C1.COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OCC(C)(C)N1CCCC1.COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OCC(C)N1CCCC1.COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OCCN1CC2CCC1C2.COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OCCN1CCC(C)C1.
What is the InChIKey of 3-[4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]-3-methoxyphenyl]-6-(4-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-[2-(3-methylpyrrolidin-1-yl)ethoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-[(3R)-3-methylpyrrolidin-1-yl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-(3-methoxy-4-pyrrolidin-1-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylpropoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[6-(3-methylpyrrolidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is ZGOXIZKKYFLGRC-GLMYKAHDSA-N. The full InChI is InChI=1S/C27H27ClN4O3.C27H29ClN4O3.2C26H27ClN4O3.C24H23ClN4O2.C23H21ClN4O2.C22H20ClN5O/c1-34-26-14-23(8-9-25(26)35-11-10-30-15-18-2-7-22(30)12-18)31-17-29-32-16-20(13-24(32)27(31)33)19-3-5-21(28)6-4-19;1-27(2,30-12-4-5-13-30)17-35-24-11-10-22(15-25(24)34-3)31-18-29-32-16-20(14-23(32)26(31)33)19-6-8-21(28)9-7-19;1-18-9-10-29(15-18)11-12-34-24-8-7-22(14-25(24)33-2)30-17-28-31-16-20(13-23(31)26(30)32)19-3-5-21(27)6-4-19;1-18(29-11-3-4-12-29)16-34-24-10-9-22(14-25(24)33-2)30-17-28-31-15-20(13-23(31)26(30)32)19-5-7-21(27)8-6-19;1-16-9-10-27(13-16)21-8-7-20(12-23(21)31-2)28-15-26-29-14-18(11-22(29)24(28)30)17-3-5-19(25)6-4-17;1-30-22-13-19(8-9-20(22)26-10-2-3-11-26)27-15-25-28-14-17(12-21(28)23(27)29)16-4-6-18(24)7-5-16;1-15-8-9-26(12-15)21-7-6-19(11-24-21)27-14-25-28-13-17(10-20(28)22(27)29)16-2-4-18(23)5-3-16/h3-6,8-9,13-14,16-18,22H,2,7,10-12,15H2,1H3;6-11,14-16,18H,4-5,12-13,17H2,1-3H3;3-8,13-14,16-18H,9-12,15H2,1-2H3;5-10,13-15,17-18H,3-4,11-12,16H2,1-2H3;3-8,11-12,14-16H,9-10,13H2,1-2H3;4-9,12-15H,2-3,10-11H2,1H3;2-7,10-11,13-15H,8-9,12H2,1H3/t;;;;16-;;/m....1../s1.
What are the key properties of 3-[4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]-3-methoxyphenyl]-6-(4-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-[2-(3-methylpyrrolidin-1-yl)ethoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-[(3R)-3-methylpyrrolidin-1-yl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-(3-methoxy-4-pyrrolidin-1-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylpropoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[6-(3-methylpyrrolidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
3-[4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]-3-methoxyphenyl]-6-(4-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-[2-(3-methylpyrrolidin-1-yl)ethoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-[(3R)-3-methylpyrrolidin-1-yl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-(3-methoxy-4-pyrrolidin-1-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylpropoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[6-(3-methylpyrrolidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 3203.67 g/mol, XLogP of 32.08, 39 rotatable bonds, 0 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]-3-methoxyphenyl]-6-(4-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-[2-(3-methylpyrrolidin-1-yl)ethoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-[(3R)-3-methylpyrrolidin-1-yl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-(3-methoxy-4-pyrrolidin-1-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylpropoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[6-(3-methylpyrrolidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 162114493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).