6-(1-amino-3-ethyliminoprop-1-en-2-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(5-chloro-3-pyridinyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-[4-methanimidoyl-3-(methylamino)phenyl]isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-(2-methoxy-1,3-thiazol-5-yl)isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-(6-methyl-3-pyridinyl)isoquinolin-8-amine

C108H131ClN22O11S6 — CID 158143947

IUPAC6-(1-amino-3-ethyliminoprop-1-en-2-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(5-chloro-3-pyridinyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-[4-methanimidoyl-3-(methylamino)phenyl]isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-(2-methoxy-1,3-thiazol-5-yl)isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-(6-methyl-3-pyridinyl)isoquinolin-8-amine
SMILESCC/N=C/C(=CN)c1cc(NC2CCN(S(=O)(=O)CC)CC2)c2cnccc2c1.CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C)nc3)cc3ccncc23)CC1.CCS(=O)(=O)N1CCC(Nc2cc(-c3cnc(OC)s3)cc3ccncc23)CC1.CCS(=O)(=O)N1CCC(Nc2cc(-c3cncc(Cl)c3)cc3ccncc23)CC1.[H]/N=C/c1ccc(-c2cc(NC3CCN(S(=O)(=O)CC)CC3)c3cnccc3c2)cc1NC
InChIInChI=1S/C24H29N5O2S.C22H26N4O2S.C21H23ClN4O2S.C21H29N5O2S.C20H24N4O3S2/c1-3-32(30,31)29-10-7-21(8-11-29)28-24-14-20(12-18-6-9-27-16-22(18)24)17-4-5-19(15-25)23(13-17)26-2;1-3-29(27,28)26-10-7-20(8-11-26)25-22-13-19(18-5-4-16(2)24-14-18)12-17-6-9-23-15-21(17)22;1-2-29(27,28)26-7-4-19(5-8-26)25-21-11-16(17-10-18(22)13-24-12-17)9-15-3-6-23-14-20(15)21;1-3-23-14-18(13-22)17-11-16-5-8-24-15-20(16)21(12-17)25-19-6-9-26(10-7-19)29(27,28)4-2;1-3-29(25,26)24-8-5-16(6-9-24)23-18-11-15(19-13-22-20(27-2)28-19)10-14-4-7-21-12-17(14)18/h4-6,9,12-16,21,25-26,28H,3,7-8,10-11H2,1-2H3;4-6,9,12-15,20,25H,3,7-8,10-11H2,1-2H3;3,6,9-14,19,25H,2,4-5,7-8H2,1H3;5,8,11-15,19,25H,3-4,6-7,9-10,22H2,1-2H3;4,7,10-13,16,23H,3,5-6,8-9H2,1-2H3/b25-15+;;;18-13?,23-14+;
InChIKeyXONFRVVWQZWBFF-YOOWXRFTSA-N
MW2141.23 g/mol
LogP18.62
Rot. Bonds30

About 6-(1-amino-3-ethyliminoprop-1-en-2-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(5-chloro-3-pyridinyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-[4-methanimidoyl-3-(methylamino)phenyl]isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-(2-methoxy-1,3-thiazol-5-yl)isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-(6-methyl-3-pyridinyl)isoquinolin-8-amine

6-(1-amino-3-ethyliminoprop-1-en-2-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(5-chloro-3-pyridinyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-[4-methanimidoyl-3-(methylamino)phenyl]isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-(2-methoxy-1,3-thiazol-5-yl)isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-(6-methyl-3-pyridinyl)isoquinolin-8-amine (PubChem CID 158143947) has the molecular formula C108H131ClN22O11S6 and a molecular weight of 2141.23 g/mol. Its IUPAC name is 6-(1-amino-3-ethyliminoprop-1-en-2-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(5-chloro-3-pyridinyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-[4-methanimidoyl-3-(methylamino)phenyl]isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-(2-methoxy-1,3-thiazol-5-yl)isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-(6-methyl-3-pyridinyl)isoquinolin-8-amine.

Molecular Properties

Compound Name6-(1-amino-3-ethyliminoprop-1-en-2-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(5-chloro-3-pyridinyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-[4-methanimidoyl-3-(methylamino)phenyl]isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-(2-methoxy-1,3-thiazol-5-yl)isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-(6-methyl-3-pyridinyl)isoquinolin-8-amine
PubChem CID158143947
Molecular FormulaC108H131ClN22O11S6
Molecular Weight2141.23 g/mol
Exact Mass2138.84
IUPAC Name6-(1-amino-3-ethyliminoprop-1-en-2-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(5-chloro-3-pyridinyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-[4-methanimidoyl-3-(methylamino)phenyl]isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-(2-methoxy-1,3-thiazol-5-yl)isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-(6-methyl-3-pyridinyl)isoquinolin-8-amine
SMILESCC/N=C/C(=CN)c1cc(NC2CCN(S(=O)(=O)CC)CC2)c2cnccc2c1.CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C)nc3)cc3ccncc23)CC1.CCS(=O)(=O)N1CCC(Nc2cc(-c3cnc(OC)s3)cc3ccncc23)CC1.CCS(=O)(=O)N1CCC(Nc2cc(-c3cncc(Cl)c3)cc3ccncc23)CC1.[H]/N=C/c1ccc(-c2cc(NC3CCN(S(=O)(=O)CC)CC3)c3cnccc3c2)cc1NC
InChIInChI=1S/C24H29N5O2S.C22H26N4O2S.C21H23ClN4O2S.C21H29N5O2S.C20H24N4O3S2/c1-3-32(30,31)29-10-7-21(8-11-29)28-24-14-20(12-18-6-9-27-16-22(18)24)17-4-5-19(15-25)23(13-17)26-2;1-3-29(27,28)26-10-7-20(8-11-26)25-22-13-19(18-5-4-16(2)24-14-18)12-17-6-9-23-15-21(17)22;1-2-29(27,28)26-7-4-19(5-8-26)25-21-11-16(17-10-18(22)13-24-12-17)9-15-3-6-23-14-20(15)21;1-3-23-14-18(13-22)17-11-16-5-8-24-15-20(16)21(12-17)25-19-6-9-26(10-7-19)29(27,28)4-2;1-3-29(25,26)24-8-5-16(6-9-24)23-18-11-15(19-13-22-20(27-2)28-19)10-14-4-7-21-12-17(14)18/h4-6,9,12-16,21,25-26,28H,3,7-8,10-11H2,1-2H3;4-6,9,12-15,20,25H,3,7-8,10-11H2,1-2H3;3,6,9-14,19,25H,2,4-5,7-8H2,1H3;5,8,11-15,19,25H,3-4,6-7,9-10,22H2,1-2H3;4,7,10-13,16,23H,3,5-6,8-9H2,1-2H3/b25-15+;;;18-13?,23-14+;
InChIKeyXONFRVVWQZWBFF-YOOWXRFTSA-N
XLogP18.62
TPSA433.66 Ų
H-Bond Donors8
H-Bond Acceptors29
Rotatable Bonds30
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002141.23
LogP ≤ 518.62
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze 6-(1-amino-3-ethyliminoprop-1-en-2-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(5-chloro-3-pyridinyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-[4-methanimidoyl-3-(methylamino)phenyl]isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-(2-methoxy-1,3-thiazol-5-yl)isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-(6-methyl-3-pyridinyl)isoquinolin-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(1-amino-3-ethyliminoprop-1-en-2-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(5-chloro-3-pyridinyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-[4-methanimidoyl-3-(methylamino)phenyl]isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-(2-methoxy-1,3-thiazol-5-yl)isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-(6-methyl-3-pyridinyl)isoquinolin-8-amine?
The IUPAC name of 6-(1-amino-3-ethyliminoprop-1-en-2-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(5-chloro-3-pyridinyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-[4-methanimidoyl-3-(methylamino)phenyl]isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-(2-methoxy-1,3-thiazol-5-yl)isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-(6-methyl-3-pyridinyl)isoquinolin-8-amine (CID 158143947) is 6-(1-amino-3-ethyliminoprop-1-en-2-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(5-chloro-3-pyridinyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-[4-methanimidoyl-3-(methylamino)phenyl]isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-(2-methoxy-1,3-thiazol-5-yl)isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-(6-methyl-3-pyridinyl)isoquinolin-8-amine.
What is the SMILES notation for 6-(1-amino-3-ethyliminoprop-1-en-2-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(5-chloro-3-pyridinyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-[4-methanimidoyl-3-(methylamino)phenyl]isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-(2-methoxy-1,3-thiazol-5-yl)isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-(6-methyl-3-pyridinyl)isoquinolin-8-amine?
The canonical SMILES for 6-(1-amino-3-ethyliminoprop-1-en-2-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(5-chloro-3-pyridinyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-[4-methanimidoyl-3-(methylamino)phenyl]isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-(2-methoxy-1,3-thiazol-5-yl)isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-(6-methyl-3-pyridinyl)isoquinolin-8-amine is CC/N=C/C(=CN)c1cc(NC2CCN(S(=O)(=O)CC)CC2)c2cnccc2c1.CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C)nc3)cc3ccncc23)CC1.CCS(=O)(=O)N1CCC(Nc2cc(-c3cnc(OC)s3)cc3ccncc23)CC1.CCS(=O)(=O)N1CCC(Nc2cc(-c3cncc(Cl)c3)cc3ccncc23)CC1.[H]/N=C/c1ccc(-c2cc(NC3CCN(S(=O)(=O)CC)CC3)c3cnccc3c2)cc1NC.
What is the InChIKey of 6-(1-amino-3-ethyliminoprop-1-en-2-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(5-chloro-3-pyridinyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-[4-methanimidoyl-3-(methylamino)phenyl]isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-(2-methoxy-1,3-thiazol-5-yl)isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-(6-methyl-3-pyridinyl)isoquinolin-8-amine?
The InChIKey is XONFRVVWQZWBFF-YOOWXRFTSA-N. The full InChI is InChI=1S/C24H29N5O2S.C22H26N4O2S.C21H23ClN4O2S.C21H29N5O2S.C20H24N4O3S2/c1-3-32(30,31)29-10-7-21(8-11-29)28-24-14-20(12-18-6-9-27-16-22(18)24)17-4-5-19(15-25)23(13-17)26-2;1-3-29(27,28)26-10-7-20(8-11-26)25-22-13-19(18-5-4-16(2)24-14-18)12-17-6-9-23-15-21(17)22;1-2-29(27,28)26-7-4-19(5-8-26)25-21-11-16(17-10-18(22)13-24-12-17)9-15-3-6-23-14-20(15)21;1-3-23-14-18(13-22)17-11-16-5-8-24-15-20(16)21(12-17)25-19-6-9-26(10-7-19)29(27,28)4-2;1-3-29(25,26)24-8-5-16(6-9-24)23-18-11-15(19-13-22-20(27-2)28-19)10-14-4-7-21-12-17(14)18/h4-6,9,12-16,21,25-26,28H,3,7-8,10-11H2,1-2H3;4-6,9,12-15,20,25H,3,7-8,10-11H2,1-2H3;3,6,9-14,19,25H,2,4-5,7-8H2,1H3;5,8,11-15,19,25H,3-4,6-7,9-10,22H2,1-2H3;4,7,10-13,16,23H,3,5-6,8-9H2,1-2H3/b25-15+;;;18-13?,23-14+;.
What are the key properties of 6-(1-amino-3-ethyliminoprop-1-en-2-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(5-chloro-3-pyridinyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-[4-methanimidoyl-3-(methylamino)phenyl]isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-(2-methoxy-1,3-thiazol-5-yl)isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-(6-methyl-3-pyridinyl)isoquinolin-8-amine?
6-(1-amino-3-ethyliminoprop-1-en-2-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(5-chloro-3-pyridinyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-[4-methanimidoyl-3-(methylamino)phenyl]isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-(2-methoxy-1,3-thiazol-5-yl)isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-(6-methyl-3-pyridinyl)isoquinolin-8-amine has a molecular weight of 2141.23 g/mol, XLogP of 18.62, 30 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-amino-3-ethyliminoprop-1-en-2-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(5-chloro-3-pyridinyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-[4-methanimidoyl-3-(methylamino)phenyl]isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-(2-methoxy-1,3-thiazol-5-yl)isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-(6-methyl-3-pyridinyl)isoquinolin-8-amine is sourced from PubChem (CID 158143947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).