3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-(2-methoxyphenoxy)-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-(1-methylbenzimidazol-5-yl)oxy-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-(4-methylsulfonylphenoxy)-3-pyridinyl]propan-1-one;1-[3-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chloro-2-pyridinyl]oxy]phenyl]pyrrolidin-2-one

C100H83Cl4N15O12S — CID 167592800

IUPAC3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-(2-methoxyphenoxy)-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-(1-methylbenzimidazol-5-yl)oxy-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-(4-methylsulfonylphenoxy)-3-pyridinyl]propan-1-one;1-[3-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chloro-2-pyridinyl]oxy]phenyl]pyrrolidin-2-one
SMILESCOc1ccccc1Oc1ncc(C(=O)CCc2ccc3c(N)nccc3c2)cc1Cl.CS(=O)(=O)c1ccc(Oc2ncc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)cc1.Cn1cnc2cc(Oc3ncc(C(=O)CCc4ccc5c(N)nccc5c4)cc3Cl)ccc21.Nc1nccc2cc(CCC(=O)c3cnc(Oc4cccc(N5CCCC5=O)c4)c(Cl)c3)ccc12
InChIInChI=1S/C27H23ClN4O3.C25H20ClN5O2.C24H20ClN3O4S.C24H20ClN3O3/c28-23-14-19(24(33)9-7-17-6-8-22-18(13-17)10-11-30-26(22)29)16-31-27(23)35-21-4-1-3-20(15-21)32-12-2-5-25(32)34;1-31-14-30-21-12-18(4-6-22(21)31)33-25-20(26)11-17(13-29-25)23(32)7-3-15-2-5-19-16(10-15)8-9-28-24(19)27;1-33(30,31)19-6-4-18(5-7-19)32-24-21(25)13-17(14-28-24)22(29)9-3-15-2-8-20-16(12-15)10-11-27-23(20)26;1-30-21-4-2-3-5-22(21)31-24-19(25)13-17(14-28-24)20(29)9-7-15-6-8-18-16(12-15)10-11-27-23(18)26/h1,3-4,6,8,10-11,13-16H,2,5,7,9,12H2,(H2,29,30);2,4-6,8-14H,3,7H2,1H3,(H2,27,28);2,4-8,10-14H,3,9H2,1H3,(H2,26,27);2-6,8,10-14H,7,9H2,1H3,(H2,26,27)
InChIKeyIQMPEGLMWZOYGN-UHFFFAOYSA-N
MW1860.74 g/mol
LogP21.32
Rot. Bonds27

About 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-(2-methoxyphenoxy)-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-(1-methylbenzimidazol-5-yl)oxy-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-(4-methylsulfonylphenoxy)-3-pyridinyl]propan-1-one;1-[3-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chloro-2-pyridinyl]oxy]phenyl]pyrrolidin-2-one

3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-(2-methoxyphenoxy)-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-(1-methylbenzimidazol-5-yl)oxy-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-(4-methylsulfonylphenoxy)-3-pyridinyl]propan-1-one;1-[3-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chloro-2-pyridinyl]oxy]phenyl]pyrrolidin-2-one (PubChem CID 167592800) has the molecular formula C100H83Cl4N15O12S and a molecular weight of 1860.74 g/mol. Its IUPAC name is 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-(2-methoxyphenoxy)-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-(1-methylbenzimidazol-5-yl)oxy-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-(4-methylsulfonylphenoxy)-3-pyridinyl]propan-1-one;1-[3-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chloro-2-pyridinyl]oxy]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-(2-methoxyphenoxy)-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-(1-methylbenzimidazol-5-yl)oxy-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-(4-methylsulfonylphenoxy)-3-pyridinyl]propan-1-one;1-[3-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chloro-2-pyridinyl]oxy]phenyl]pyrrolidin-2-one
PubChem CID167592800
Molecular FormulaC100H83Cl4N15O12S
Molecular Weight1860.74 g/mol
Exact Mass1857.48
IUPAC Name3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-(2-methoxyphenoxy)-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-(1-methylbenzimidazol-5-yl)oxy-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-(4-methylsulfonylphenoxy)-3-pyridinyl]propan-1-one;1-[3-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chloro-2-pyridinyl]oxy]phenyl]pyrrolidin-2-one
SMILESCOc1ccccc1Oc1ncc(C(=O)CCc2ccc3c(N)nccc3c2)cc1Cl.CS(=O)(=O)c1ccc(Oc2ncc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)cc1.Cn1cnc2cc(Oc3ncc(C(=O)CCc4ccc5c(N)nccc5c4)cc3Cl)ccc21.Nc1nccc2cc(CCC(=O)c3cnc(Oc4cccc(N5CCCC5=O)c4)c(Cl)c3)ccc12
InChIInChI=1S/C27H23ClN4O3.C25H20ClN5O2.C24H20ClN3O4S.C24H20ClN3O3/c28-23-14-19(24(33)9-7-17-6-8-22-18(13-17)10-11-30-26(22)29)16-31-27(23)35-21-4-1-3-20(15-21)32-12-2-5-25(32)34;1-31-14-30-21-12-18(4-6-22(21)31)33-25-20(26)11-17(13-29-25)23(32)7-3-15-2-5-19-16(10-15)8-9-28-24(19)27;1-33(30,31)19-6-4-18(5-7-19)32-24-21(25)13-17(14-28-24)22(29)9-3-15-2-8-20-16(12-15)10-11-27-23(20)26;1-30-21-4-2-3-5-22(21)31-24-19(25)13-17(14-28-24)20(29)9-7-15-6-8-18-16(12-15)10-11-27-23(18)26/h1,3-4,6,8,10-11,13-16H,2,5,7,9,12H2,(H2,29,30);2,4-6,8-14H,3,7H2,1H3,(H2,27,28);2,4-8,10-14H,3,9H2,1H3,(H2,26,27);2-6,8,10-14H,7,9H2,1H3,(H2,26,27)
InChIKeyIQMPEGLMWZOYGN-UHFFFAOYSA-N
XLogP21.32
TPSA393.90 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds27
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001860.74
LogP ≤ 521.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Analyze 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-(2-methoxyphenoxy)-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-(1-methylbenzimidazol-5-yl)oxy-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-(4-methylsulfonylphenoxy)-3-pyridinyl]propan-1-one;1-[3-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chloro-2-pyridinyl]oxy]phenyl]pyrrolidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-(1-aminoisoquinolin-6-yl)-1-(5,6-dichloro-3-pyridinyl)propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-3-chlorobenzamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-(1-methylbenzimidazol-5-yl)oxypyridine-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-[4-(2-oxopyrrolidin-1-yl)phenoxy]pyridine-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloropyridine-3-carboxamide
CID 167584522
3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(1-methylbenzimidazol-5-yl)oxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylphenoxy)methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(1-methyl-2-oxo-4-pyridinyl)piperazin-1-yl]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(2-oxo-1H-pyridin-4-yl)piperazin-1-yl]methyl]thiophene-2-carboxamide
CID 167706386

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-(2-methoxyphenoxy)-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-(1-methylbenzimidazol-5-yl)oxy-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-(4-methylsulfonylphenoxy)-3-pyridinyl]propan-1-one;1-[3-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chloro-2-pyridinyl]oxy]phenyl]pyrrolidin-2-one?
The IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-(2-methoxyphenoxy)-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-(1-methylbenzimidazol-5-yl)oxy-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-(4-methylsulfonylphenoxy)-3-pyridinyl]propan-1-one;1-[3-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chloro-2-pyridinyl]oxy]phenyl]pyrrolidin-2-one (CID 167592800) is 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-(2-methoxyphenoxy)-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-(1-methylbenzimidazol-5-yl)oxy-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-(4-methylsulfonylphenoxy)-3-pyridinyl]propan-1-one;1-[3-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chloro-2-pyridinyl]oxy]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-(2-methoxyphenoxy)-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-(1-methylbenzimidazol-5-yl)oxy-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-(4-methylsulfonylphenoxy)-3-pyridinyl]propan-1-one;1-[3-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chloro-2-pyridinyl]oxy]phenyl]pyrrolidin-2-one?
The canonical SMILES for 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-(2-methoxyphenoxy)-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-(1-methylbenzimidazol-5-yl)oxy-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-(4-methylsulfonylphenoxy)-3-pyridinyl]propan-1-one;1-[3-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chloro-2-pyridinyl]oxy]phenyl]pyrrolidin-2-one is COc1ccccc1Oc1ncc(C(=O)CCc2ccc3c(N)nccc3c2)cc1Cl.CS(=O)(=O)c1ccc(Oc2ncc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)cc1.Cn1cnc2cc(Oc3ncc(C(=O)CCc4ccc5c(N)nccc5c4)cc3Cl)ccc21.Nc1nccc2cc(CCC(=O)c3cnc(Oc4cccc(N5CCCC5=O)c4)c(Cl)c3)ccc12.
What is the InChIKey of 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-(2-methoxyphenoxy)-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-(1-methylbenzimidazol-5-yl)oxy-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-(4-methylsulfonylphenoxy)-3-pyridinyl]propan-1-one;1-[3-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chloro-2-pyridinyl]oxy]phenyl]pyrrolidin-2-one?
The InChIKey is IQMPEGLMWZOYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O3.C25H20ClN5O2.C24H20ClN3O4S.C24H20ClN3O3/c28-23-14-19(24(33)9-7-17-6-8-22-18(13-17)10-11-30-26(22)29)16-31-27(23)35-21-4-1-3-20(15-21)32-12-2-5-25(32)34;1-31-14-30-21-12-18(4-6-22(21)31)33-25-20(26)11-17(13-29-25)23(32)7-3-15-2-5-19-16(10-15)8-9-28-24(19)27;1-33(30,31)19-6-4-18(5-7-19)32-24-21(25)13-17(14-28-24)22(29)9-3-15-2-8-20-16(12-15)10-11-27-23(20)26;1-30-21-4-2-3-5-22(21)31-24-19(25)13-17(14-28-24)20(29)9-7-15-6-8-18-16(12-15)10-11-27-23(18)26/h1,3-4,6,8,10-11,13-16H,2,5,7,9,12H2,(H2,29,30);2,4-6,8-14H,3,7H2,1H3,(H2,27,28);2,4-8,10-14H,3,9H2,1H3,(H2,26,27);2-6,8,10-14H,7,9H2,1H3,(H2,26,27).
What are the key properties of 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-(2-methoxyphenoxy)-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-(1-methylbenzimidazol-5-yl)oxy-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-(4-methylsulfonylphenoxy)-3-pyridinyl]propan-1-one;1-[3-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chloro-2-pyridinyl]oxy]phenyl]pyrrolidin-2-one?
3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-(2-methoxyphenoxy)-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-(1-methylbenzimidazol-5-yl)oxy-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-(4-methylsulfonylphenoxy)-3-pyridinyl]propan-1-one;1-[3-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chloro-2-pyridinyl]oxy]phenyl]pyrrolidin-2-one has a molecular weight of 1860.74 g/mol, XLogP of 21.32, 27 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-(2-methoxyphenoxy)-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-(1-methylbenzimidazol-5-yl)oxy-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-(4-methylsulfonylphenoxy)-3-pyridinyl]propan-1-one;1-[3-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chloro-2-pyridinyl]oxy]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 167592800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).