6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[3-ethanimidoyl-4-(methylamino)phenyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[3-ethanimidoyl-4-(methylamino)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[4-(ethylamino)-3-methanimidoylphenyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[4-(ethylamino)-3-methanimidoylphenyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine

C119H142F2N24O10S5 — CID 157422075

IUPAC6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[3-ethanimidoyl-4-(methylamino)phenyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[3-ethanimidoyl-4-(methylamino)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[4-(ethylamino)-3-methanimidoylphenyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[4-(ethylamino)-3-methanimidoylphenyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
SMILESCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C(F)F)nc3)cc3ccncc23)CC1.[H]/N=C(\C)c1cc(-c2cc(NC3CCN(S(=O)(=O)CC)CC3)c3cnccc3c2)ccc1NC.[H]/N=C(\C)c1cc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)ccc1NC.[H]/N=C/c1cc(-c2cc(NC3CCN(S(=O)(=O)CC)CC3)c3cnccc3c2)ccc1NCC.[H]/N=C/c1cc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)ccc1NCC
InChIInChI=1S/2C25H31N5O2S.2C24H29N5O2S.C21H22F2N4O2S/c1-4-33(31,32)30-11-8-21(9-12-30)29-25-15-20(13-19-7-10-28-16-23(19)25)18-5-6-24(27-3)22(14-18)17(2)26;1-3-28-24-6-5-18(13-21(24)16-26)20-14-19-7-10-27-17-23(19)25(15-20)29-22-8-11-30(12-9-22)33(31,32)4-2;1-16(25)21-13-17(4-5-23(21)26-2)19-12-18-6-9-27-15-22(18)24(14-19)28-20-7-10-29(11-8-20)32(3,30)31;1-3-27-23-5-4-17(12-20(23)15-25)19-13-18-6-9-26-16-22(18)24(14-19)28-21-7-10-29(11-8-21)32(2,30)31;1-30(28,29)27-8-5-17(6-9-27)26-20-11-16(10-14-4-7-24-13-18(14)20)15-2-3-19(21(22)23)25-12-15/h5-7,10,13-16,21,26-27,29H,4,8-9,11-12H2,1-3H3;5-7,10,13-17,22,26,28-29H,3-4,8-9,11-12H2,1-2H3;4-6,9,12-15,20,25-26,28H,7-8,10-11H2,1-3H3;4-6,9,12-16,21,25,27-28H,3,7-8,10-11H2,1-2H3;2-4,7,10-13,17,21,26H,5-6,8-9H2,1H3/b26-17+;26-16+;25-16+;25-15+;
InChIKeyBPNIEPFAKAYGGE-XYOHFYBLSA-N
MW2266.93 g/mol
LogP21.52
Rot. Bonds33

About 6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[3-ethanimidoyl-4-(methylamino)phenyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[3-ethanimidoyl-4-(methylamino)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[4-(ethylamino)-3-methanimidoylphenyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[4-(ethylamino)-3-methanimidoylphenyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine

6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[3-ethanimidoyl-4-(methylamino)phenyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[3-ethanimidoyl-4-(methylamino)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[4-(ethylamino)-3-methanimidoylphenyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[4-(ethylamino)-3-methanimidoylphenyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine (PubChem CID 157422075) has the molecular formula C119H142F2N24O10S5 and a molecular weight of 2266.93 g/mol. Its IUPAC name is 6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[3-ethanimidoyl-4-(methylamino)phenyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[3-ethanimidoyl-4-(methylamino)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[4-(ethylamino)-3-methanimidoylphenyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[4-(ethylamino)-3-methanimidoylphenyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine.

Molecular Properties

Compound Name6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[3-ethanimidoyl-4-(methylamino)phenyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[3-ethanimidoyl-4-(methylamino)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[4-(ethylamino)-3-methanimidoylphenyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[4-(ethylamino)-3-methanimidoylphenyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
PubChem CID157422075
Molecular FormulaC119H142F2N24O10S5
Molecular Weight2266.93 g/mol
Exact Mass2264.99
IUPAC Name6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[3-ethanimidoyl-4-(methylamino)phenyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[3-ethanimidoyl-4-(methylamino)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[4-(ethylamino)-3-methanimidoylphenyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[4-(ethylamino)-3-methanimidoylphenyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
SMILESCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C(F)F)nc3)cc3ccncc23)CC1.[H]/N=C(\C)c1cc(-c2cc(NC3CCN(S(=O)(=O)CC)CC3)c3cnccc3c2)ccc1NC.[H]/N=C(\C)c1cc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)ccc1NC.[H]/N=C/c1cc(-c2cc(NC3CCN(S(=O)(=O)CC)CC3)c3cnccc3c2)ccc1NCC.[H]/N=C/c1cc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)ccc1NCC
InChIInChI=1S/2C25H31N5O2S.2C24H29N5O2S.C21H22F2N4O2S/c1-4-33(31,32)30-11-8-21(9-12-30)29-25-15-20(13-19-7-10-28-16-23(19)25)18-5-6-24(27-3)22(14-18)17(2)26;1-3-28-24-6-5-18(13-21(24)16-26)20-14-19-7-10-27-17-23(19)25(15-20)29-22-8-11-30(12-9-22)33(31,32)4-2;1-16(25)21-13-17(4-5-23(21)26-2)19-12-18-6-9-27-15-22(18)24(14-19)28-20-7-10-29(11-8-20)32(3,30)31;1-3-27-23-5-4-17(12-20(23)15-25)19-13-18-6-9-26-16-22(18)24(14-19)28-21-7-10-29(11-8-21)32(2,30)31;1-30(28,29)27-8-5-17(6-9-27)26-20-11-16(10-14-4-7-24-13-18(14)20)15-2-3-19(21(22)23)25-12-15/h5-7,10,13-16,21,26-27,29H,4,8-9,11-12H2,1-3H3;5-7,10,13-17,22,26,28-29H,3-4,8-9,11-12H2,1-2H3;4-6,9,12-15,20,25-26,28H,7-8,10-11H2,1-3H3;4-6,9,12-16,21,25,27-28H,3,7-8,10-11H2,1-2H3;2-4,7,10-13,17,21,26H,5-6,8-9H2,1H3/b26-17+;26-16+;25-16+;25-15+;
InChIKeyBPNIEPFAKAYGGE-XYOHFYBLSA-N
XLogP21.52
TPSA467.91 Ų
H-Bond Donors13
H-Bond Acceptors29
Rotatable Bonds33
Heavy Atoms160
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002266.93
LogP ≤ 521.52
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[3-ethanimidoyl-4-(methylamino)phenyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[3-ethanimidoyl-4-(methylamino)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[4-(ethylamino)-3-methanimidoylphenyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[4-(ethylamino)-3-methanimidoylphenyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine with MolForge

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Related Compounds

Bis(16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene);tetrakis(trifluoromethanesulfonate)
CID 139092552
Acetonitrile;tetrakis(trifluoromethanesulfonate);bis(5,12,13-trimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene)
CID 139187109
bis(4-[(E)-2-(12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaen-7-yl)ethenyl]-N,N-dimethylaniline);tetrakis(trifluoromethanesulfonate);hydrate
CID 168330033
6-[2-(difluoromethyl)pyridin-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
CID 59534706
N-(1-ethylsulfonylpiperidin-4-yl)-6-[5-(trifluoromethyl)pyridin-3-yl]isoquinolin-8-amine
CID 59534718
6-[5-(fluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
CID 59534720
N-(1-ethylsulfonylpiperidin-4-yl)-6-(4-fluoro-5-methyl-3-pyridinyl)isoquinolin-8-amine
CID 59534728
6-(5-fluoro-6-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
CID 59534741
6-(2-fluoro-4-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
CID 59534755
6-(2,6-difluoro-4-pyridinyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine
CID 59534773
N-(1-ethylsulfonylpiperidin-4-yl)-6-[5-(fluoromethyl)-3-pyridinyl]isoquinolin-8-amine
CID 59534799
6-(6-fluoro-2-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
CID 59534801

Frequently Asked Questions

What is the IUPAC name of 6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[3-ethanimidoyl-4-(methylamino)phenyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[3-ethanimidoyl-4-(methylamino)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[4-(ethylamino)-3-methanimidoylphenyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[4-(ethylamino)-3-methanimidoylphenyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The IUPAC name of 6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[3-ethanimidoyl-4-(methylamino)phenyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[3-ethanimidoyl-4-(methylamino)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[4-(ethylamino)-3-methanimidoylphenyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[4-(ethylamino)-3-methanimidoylphenyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine (CID 157422075) is 6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[3-ethanimidoyl-4-(methylamino)phenyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[3-ethanimidoyl-4-(methylamino)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[4-(ethylamino)-3-methanimidoylphenyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[4-(ethylamino)-3-methanimidoylphenyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine.
What is the SMILES notation for 6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[3-ethanimidoyl-4-(methylamino)phenyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[3-ethanimidoyl-4-(methylamino)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[4-(ethylamino)-3-methanimidoylphenyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[4-(ethylamino)-3-methanimidoylphenyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The canonical SMILES for 6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[3-ethanimidoyl-4-(methylamino)phenyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[3-ethanimidoyl-4-(methylamino)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[4-(ethylamino)-3-methanimidoylphenyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[4-(ethylamino)-3-methanimidoylphenyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine is CS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C(F)F)nc3)cc3ccncc23)CC1.[H]/N=C(\C)c1cc(-c2cc(NC3CCN(S(=O)(=O)CC)CC3)c3cnccc3c2)ccc1NC.[H]/N=C(\C)c1cc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)ccc1NC.[H]/N=C/c1cc(-c2cc(NC3CCN(S(=O)(=O)CC)CC3)c3cnccc3c2)ccc1NCC.[H]/N=C/c1cc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)ccc1NCC.
What is the InChIKey of 6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[3-ethanimidoyl-4-(methylamino)phenyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[3-ethanimidoyl-4-(methylamino)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[4-(ethylamino)-3-methanimidoylphenyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[4-(ethylamino)-3-methanimidoylphenyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The InChIKey is BPNIEPFAKAYGGE-XYOHFYBLSA-N. The full InChI is InChI=1S/2C25H31N5O2S.2C24H29N5O2S.C21H22F2N4O2S/c1-4-33(31,32)30-11-8-21(9-12-30)29-25-15-20(13-19-7-10-28-16-23(19)25)18-5-6-24(27-3)22(14-18)17(2)26;1-3-28-24-6-5-18(13-21(24)16-26)20-14-19-7-10-27-17-23(19)25(15-20)29-22-8-11-30(12-9-22)33(31,32)4-2;1-16(25)21-13-17(4-5-23(21)26-2)19-12-18-6-9-27-15-22(18)24(14-19)28-20-7-10-29(11-8-20)32(3,30)31;1-3-27-23-5-4-17(12-20(23)15-25)19-13-18-6-9-26-16-22(18)24(14-19)28-21-7-10-29(11-8-21)32(2,30)31;1-30(28,29)27-8-5-17(6-9-27)26-20-11-16(10-14-4-7-24-13-18(14)20)15-2-3-19(21(22)23)25-12-15/h5-7,10,13-16,21,26-27,29H,4,8-9,11-12H2,1-3H3;5-7,10,13-17,22,26,28-29H,3-4,8-9,11-12H2,1-2H3;4-6,9,12-15,20,25-26,28H,7-8,10-11H2,1-3H3;4-6,9,12-16,21,25,27-28H,3,7-8,10-11H2,1-2H3;2-4,7,10-13,17,21,26H,5-6,8-9H2,1H3/b26-17+;26-16+;25-16+;25-15+;.
What are the key properties of 6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[3-ethanimidoyl-4-(methylamino)phenyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[3-ethanimidoyl-4-(methylamino)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[4-(ethylamino)-3-methanimidoylphenyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[4-(ethylamino)-3-methanimidoylphenyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[3-ethanimidoyl-4-(methylamino)phenyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[3-ethanimidoyl-4-(methylamino)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[4-(ethylamino)-3-methanimidoylphenyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[4-(ethylamino)-3-methanimidoylphenyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine has a molecular weight of 2266.93 g/mol, XLogP of 21.52, 33 rotatable bonds, 13 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[3-ethanimidoyl-4-(methylamino)phenyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[3-ethanimidoyl-4-(methylamino)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[4-(ethylamino)-3-methanimidoylphenyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[4-(ethylamino)-3-methanimidoylphenyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine is sourced from PubChem (CID 157422075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).