(4-aminopiperidin-1-yl)-[2-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone;1-[[2-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfinyl]-4-methylpiperidin-4-amine;ethane

C59H73F4N11O2S — CID 144727789

IUPAC(4-aminopiperidin-1-yl)-[2-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone;1-[[2-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfinyl]-4-methylpiperidin-4-amine;ethane
SMILESCC.Cc1cc(N2CCC(F)(F)C2)cc2c(N3CCc4ccc(C(=O)N5CCC(N)CC5)cc4C3)ccnc12.Cc1cc(N2CCC(F)(F)C2)cc2c(N3CCc4ccc(S(=O)N5CCC(C)(N)CC5)cc4C3)ncnc12
InChIInChI=1S/C29H33F2N5O.C28H34F2N6OS.C2H6/c1-19-14-24(36-13-8-29(30,31)18-36)16-25-26(4-9-33-27(19)25)35-10-5-20-2-3-21(15-22(20)17-35)28(37)34-11-6-23(32)7-12-34;1-19-13-22(35-10-8-28(29,30)17-35)15-24-25(19)32-18-33-26(24)34-9-5-20-3-4-23(14-21(20)16-34)38(37)36-11-6-27(2,31)7-12-36;1-2/h2-4,9,14-16,23H,5-8,10-13,17-18,32H2,1H3;3-4,13-15,18H,5-12,16-17,31H2,1-2H3;1-2H3
InChIKeyWKXFIBMGJUKZGS-UHFFFAOYSA-N
MW1076.37 g/mol
LogP9.72
Rot. Bonds7

About (4-aminopiperidin-1-yl)-[2-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone;1-[[2-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfinyl]-4-methylpiperidin-4-amine;ethane

(4-aminopiperidin-1-yl)-[2-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone;1-[[2-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfinyl]-4-methylpiperidin-4-amine;ethane (PubChem CID 144727789) has the molecular formula C59H73F4N11O2S and a molecular weight of 1076.37 g/mol. Its IUPAC name is (4-aminopiperidin-1-yl)-[2-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone;1-[[2-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfinyl]-4-methylpiperidin-4-amine;ethane.

Molecular Properties

Compound Name(4-aminopiperidin-1-yl)-[2-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone;1-[[2-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfinyl]-4-methylpiperidin-4-amine;ethane
PubChem CID144727789
Molecular FormulaC59H73F4N11O2S
Molecular Weight1076.37 g/mol
Exact Mass1075.56
IUPAC Name(4-aminopiperidin-1-yl)-[2-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone;1-[[2-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfinyl]-4-methylpiperidin-4-amine;ethane
SMILESCC.Cc1cc(N2CCC(F)(F)C2)cc2c(N3CCc4ccc(C(=O)N5CCC(N)CC5)cc4C3)ccnc12.Cc1cc(N2CCC(F)(F)C2)cc2c(N3CCc4ccc(S(=O)N5CCC(C)(N)CC5)cc4C3)ncnc12
InChIInChI=1S/C29H33F2N5O.C28H34F2N6OS.C2H6/c1-19-14-24(36-13-8-29(30,31)18-36)16-25-26(4-9-33-27(19)25)35-10-5-20-2-3-21(15-22(20)17-35)28(37)34-11-6-23(32)7-12-34;1-19-13-22(35-10-8-28(29,30)17-35)15-24-25(19)32-18-33-26(24)34-9-5-20-3-4-23(14-21(20)16-34)38(37)36-11-6-27(2,31)7-12-36;1-2/h2-4,9,14-16,23H,5-8,10-13,17-18,32H2,1H3;3-4,13-15,18H,5-12,16-17,31H2,1-2H3;1-2H3
InChIKeyWKXFIBMGJUKZGS-UHFFFAOYSA-N
XLogP9.72
TPSA144.29 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001076.37
LogP ≤ 59.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (4-aminopiperidin-1-yl)-[2-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone;1-[[2-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfinyl]-4-methylpiperidin-4-amine;ethane with MolForge

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Related Compounds

3-[[1-[[4-[[3-(dimethylsulfamoyl)phenyl]carbamoyl]-2-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90736417
3-[[1-[[2-[[6-(diethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]-6-(2-phenylethylamino)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
CID 91558540
9-(2-aminopyrimidin-5-yl)-1-(4-fluoro-3-methylphenyl)benzo[h][1,6]naphthyridin-2-one;4-[4-[9-(2-aminopyrimidin-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)benzamide;1-(4-fluoro-3-methylphenyl)-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-(4-fluoro-3-methylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-(4-fluoro-3-methylphenyl)-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
CID 157875091
9-(2-aminopyrimidin-5-yl)-1-(4-fluoro-3-methylphenyl)benzo[h][1,6]naphthyridin-2-one;4-[4-[9-(2-aminopyrimidin-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)benzamide;1-(4-fluoro-3-methylphenyl)-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-(4-fluoro-3-methylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
CID 159737514
(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-piperidin-1-ylsulfonylphenyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)but-3-en-2-one;(E)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-isoquinolin-4-ylprop-2-enamide
CID 159983519
3-[1-Methyl-6-[1-[[2-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]pyrimidin-5-yl]methyl]piperidin-4-yl]indol-3-yl]piperidine-2,6-dione
CID 177057140
N-methyl-4-[8-methyl-4-[7-[methyl(piperidin-4-ylmethyl)sulfinamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]quinazolin-6-yl]pyridine-2-carboxamide
CID 117625966
1-Amino-7-methylisoquinoline-6-carboxamide;1-amino-7-methylisoquinoline-6-sulfonamide;6-(aminomethyl)-7-methylisoquinolin-1-amine;6-(aminomethyl)-7-methylnaphthalen-1-amine;5-amino-3-methylnaphthalene-2-carboxamide;8-amino-3-methylnaphthalene-2-carboxamide;5-amino-3-methylnaphthalene-2-sulfonamide;6,7-dimethylisoquinolin-1-amine;bis(6,7-dimethylnaphthalen-1-amine);6-fluoro-7-methylisoquinolin-1-amine;6-fluoro-7-methylnaphthalen-1-amine;7-fluoro-6-methylnaphthalen-1-amine;7-methyl-6-methylsulfonylisoquinolin-1-amine;7-methyl-6-methylsulfonylnaphthalen-1-amine;7-methylquinazolin-4-amine
CID 157429463
N-[4-[2-[4-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;N-[4-[2-[4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]acetamide;N-[4-[2-[4-(4-quinolin-8-ylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]acetamide
CID 157595556
N-tert-butyl-3-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]benzenesulfonamide;N-tert-butyl-4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]benzenesulfonamide;(4-methylpiperazin-1-yl)-[3-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]phenyl]methanone;(4-methylpiperazin-1-yl)-[4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]phenyl]methanone
CID 158366197
2,4-dimethyl-1-(4-propan-2-ylphenyl)piperazine;1-(2-fluoro-4-propan-2-ylphenyl)-4-methylpiperazine;methane;1-methyl-2-methylidene-6-propan-2-yl-3,4-dihydroquinoline;(4-methylpiperazin-1-yl)-(4-propan-2-ylphenyl)methanone;1-methyl-4-[(4-propan-2-ylphenyl)methyl]piperazine;1-methyl-4-(4-propan-2-ylphenyl)piperazin-2-one;N-(3-methyl-4-propan-2-ylphenyl)-4-propan-2-ylbenzamide;1-methyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine;2-(3-propan-2-ylphenyl)pyrimidine;1-(4-propan-2-ylphenyl)sulfonylpyrrolidine;3-propan-2-ylquinoline;7-propan-2-ylquinoline
CID 160128037

Frequently Asked Questions

What is the IUPAC name of (4-aminopiperidin-1-yl)-[2-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone;1-[[2-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfinyl]-4-methylpiperidin-4-amine;ethane?
The IUPAC name of (4-aminopiperidin-1-yl)-[2-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone;1-[[2-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfinyl]-4-methylpiperidin-4-amine;ethane (CID 144727789) is (4-aminopiperidin-1-yl)-[2-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone;1-[[2-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfinyl]-4-methylpiperidin-4-amine;ethane.
What is the SMILES notation for (4-aminopiperidin-1-yl)-[2-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone;1-[[2-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfinyl]-4-methylpiperidin-4-amine;ethane?
The canonical SMILES for (4-aminopiperidin-1-yl)-[2-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone;1-[[2-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfinyl]-4-methylpiperidin-4-amine;ethane is CC.Cc1cc(N2CCC(F)(F)C2)cc2c(N3CCc4ccc(C(=O)N5CCC(N)CC5)cc4C3)ccnc12.Cc1cc(N2CCC(F)(F)C2)cc2c(N3CCc4ccc(S(=O)N5CCC(C)(N)CC5)cc4C3)ncnc12.
What is the InChIKey of (4-aminopiperidin-1-yl)-[2-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone;1-[[2-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfinyl]-4-methylpiperidin-4-amine;ethane?
The InChIKey is WKXFIBMGJUKZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N5O.C28H34F2N6OS.C2H6/c1-19-14-24(36-13-8-29(30,31)18-36)16-25-26(4-9-33-27(19)25)35-10-5-20-2-3-21(15-22(20)17-35)28(37)34-11-6-23(32)7-12-34;1-19-13-22(35-10-8-28(29,30)17-35)15-24-25(19)32-18-33-26(24)34-9-5-20-3-4-23(14-21(20)16-34)38(37)36-11-6-27(2,31)7-12-36;1-2/h2-4,9,14-16,23H,5-8,10-13,17-18,32H2,1H3;3-4,13-15,18H,5-12,16-17,31H2,1-2H3;1-2H3.
What are the key properties of (4-aminopiperidin-1-yl)-[2-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone;1-[[2-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfinyl]-4-methylpiperidin-4-amine;ethane?
(4-aminopiperidin-1-yl)-[2-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone;1-[[2-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfinyl]-4-methylpiperidin-4-amine;ethane has a molecular weight of 1076.37 g/mol, XLogP of 9.72, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminopiperidin-1-yl)-[2-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone;1-[[2-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfinyl]-4-methylpiperidin-4-amine;ethane is sourced from PubChem (CID 144727789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).