(E)-N,N-dimethyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-en-1-amine;8-[3-[(Z)-3-methylsulfonyl-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline;2-[2-[(Z)-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-3H-pyrrol-4-yl]propan-2-ol;(Z)-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-en-1-ol

C125H130N6O20S9 — CID 159288263

IUPAC(E)-N,N-dimethyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-en-1-amine;8-[3-[(Z)-3-methylsulfonyl-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline;2-[2-[(Z)-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-3H-pyrrol-4-yl]propan-2-ol;(Z)-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-en-1-ol
SMILESCC(C)(O)C1=CN=C(/C(=C\c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)C1.CC(C)(c1cc(-c2cccc(/C=C(\CO)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O.CC(C)(c1cc(-c2cccc(/C=C(\CS(C)(=O)=O)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O.CN(C)C/C(=C/c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C35H36N2O5S2.C31H34N2O4S2.C30H31NO6S3.C29H29NO5S2/c1-34(2,38)28-21-32(37-22-28)30(24-12-14-29(15-13-24)43(5,39)40)18-23-9-7-10-25(17-23)31-20-27(35(3,4)44(6,41)42)19-26-11-8-16-36-33(26)31;1-31(2,39(6,36)37)27-19-25-11-8-16-32-30(25)29(20-27)24-10-7-9-22(17-24)18-26(21-33(3)4)23-12-14-28(15-13-23)38(5,34)35;1-30(2,40(5,36)37)26-18-24-10-7-15-31-29(24)28(19-26)23-9-6-8-21(16-23)17-25(20-38(3,32)33)22-11-13-27(14-12-22)39(4,34)35;1-29(2,37(4,34)35)25-17-23-9-6-14-30-28(23)27(18-25)22-8-5-7-20(15-22)16-24(19-31)21-10-12-26(13-11-21)36(3,32)33/h7-20,22,38H,21H2,1-6H3;7-20H,21H2,1-6H3;6-19H,20H2,1-5H3;5-18,31H,19H2,1-4H3/b30-18-;26-18-;25-17+;24-16+
InChIKeyKZTZGIGTGABDKM-NUKUEDHKSA-N
MW2325.04 g/mol
LogP22.60
Rot. Bonds31

About (E)-N,N-dimethyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-en-1-amine;8-[3-[(Z)-3-methylsulfonyl-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline;2-[2-[(Z)-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-3H-pyrrol-4-yl]propan-2-ol;(Z)-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-en-1-ol

(E)-N,N-dimethyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-en-1-amine;8-[3-[(Z)-3-methylsulfonyl-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline;2-[2-[(Z)-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-3H-pyrrol-4-yl]propan-2-ol;(Z)-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-en-1-ol (PubChem CID 159288263) has the molecular formula C125H130N6O20S9 and a molecular weight of 2325.04 g/mol. Its IUPAC name is (E)-N,N-dimethyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-en-1-amine;8-[3-[(Z)-3-methylsulfonyl-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline;2-[2-[(Z)-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-3H-pyrrol-4-yl]propan-2-ol;(Z)-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-en-1-ol.

Molecular Properties

Compound Name(E)-N,N-dimethyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-en-1-amine;8-[3-[(Z)-3-methylsulfonyl-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline;2-[2-[(Z)-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-3H-pyrrol-4-yl]propan-2-ol;(Z)-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-en-1-ol
PubChem CID159288263
Molecular FormulaC125H130N6O20S9
Molecular Weight2325.04 g/mol
Exact Mass2322.68
IUPAC Name(E)-N,N-dimethyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-en-1-amine;8-[3-[(Z)-3-methylsulfonyl-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline;2-[2-[(Z)-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-3H-pyrrol-4-yl]propan-2-ol;(Z)-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-en-1-ol
SMILESCC(C)(O)C1=CN=C(/C(=C\c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)C1.CC(C)(c1cc(-c2cccc(/C=C(\CO)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O.CC(C)(c1cc(-c2cccc(/C=C(\CS(C)(=O)=O)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O.CN(C)C/C(=C/c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C35H36N2O5S2.C31H34N2O4S2.C30H31NO6S3.C29H29NO5S2/c1-34(2,38)28-21-32(37-22-28)30(24-12-14-29(15-13-24)43(5,39)40)18-23-9-7-10-25(17-23)31-20-27(35(3,4)44(6,41)42)19-26-11-8-16-36-33(26)31;1-31(2,39(6,36)37)27-19-25-11-8-16-32-30(25)29(20-27)24-10-7-9-22(17-24)18-26(21-33(3)4)23-12-14-28(15-13-23)38(5,34)35;1-30(2,40(5,36)37)26-18-24-10-7-15-31-29(24)28(19-26)23-9-6-8-21(16-23)17-25(20-38(3,32)33)22-11-13-27(14-12-22)39(4,34)35;1-29(2,37(4,34)35)25-17-23-9-6-14-30-28(23)27(18-25)22-8-5-7-20(15-22)16-24(19-31)21-10-12-26(13-11-21)36(3,32)33/h7-20,22,38H,21H2,1-6H3;7-20H,21H2,1-6H3;6-19H,20H2,1-5H3;5-18,31H,19H2,1-4H3/b30-18-;26-18-;25-17+;24-16+
InChIKeyKZTZGIGTGABDKM-NUKUEDHKSA-N
XLogP22.60
TPSA414.88 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds31
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002325.04
LogP ≤ 522.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze (E)-N,N-dimethyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-en-1-amine;8-[3-[(Z)-3-methylsulfonyl-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline;2-[2-[(Z)-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-3H-pyrrol-4-yl]propan-2-ol;(Z)-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-en-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N,N-dimethyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-en-1-amine;8-[3-[(Z)-3-methylsulfonyl-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline;2-[2-[(Z)-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-3H-pyrrol-4-yl]propan-2-ol;(Z)-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-en-1-ol?
The IUPAC name of (E)-N,N-dimethyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-en-1-amine;8-[3-[(Z)-3-methylsulfonyl-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline;2-[2-[(Z)-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-3H-pyrrol-4-yl]propan-2-ol;(Z)-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-en-1-ol (CID 159288263) is (E)-N,N-dimethyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-en-1-amine;8-[3-[(Z)-3-methylsulfonyl-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline;2-[2-[(Z)-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-3H-pyrrol-4-yl]propan-2-ol;(Z)-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-en-1-ol.
What is the SMILES notation for (E)-N,N-dimethyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-en-1-amine;8-[3-[(Z)-3-methylsulfonyl-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline;2-[2-[(Z)-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-3H-pyrrol-4-yl]propan-2-ol;(Z)-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-en-1-ol?
The canonical SMILES for (E)-N,N-dimethyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-en-1-amine;8-[3-[(Z)-3-methylsulfonyl-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline;2-[2-[(Z)-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-3H-pyrrol-4-yl]propan-2-ol;(Z)-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-en-1-ol is CC(C)(O)C1=CN=C(/C(=C\c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)C1.CC(C)(c1cc(-c2cccc(/C=C(\CO)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O.CC(C)(c1cc(-c2cccc(/C=C(\CS(C)(=O)=O)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O.CN(C)C/C(=C/c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (E)-N,N-dimethyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-en-1-amine;8-[3-[(Z)-3-methylsulfonyl-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline;2-[2-[(Z)-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-3H-pyrrol-4-yl]propan-2-ol;(Z)-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-en-1-ol?
The InChIKey is KZTZGIGTGABDKM-NUKUEDHKSA-N. The full InChI is InChI=1S/C35H36N2O5S2.C31H34N2O4S2.C30H31NO6S3.C29H29NO5S2/c1-34(2,38)28-21-32(37-22-28)30(24-12-14-29(15-13-24)43(5,39)40)18-23-9-7-10-25(17-23)31-20-27(35(3,4)44(6,41)42)19-26-11-8-16-36-33(26)31;1-31(2,39(6,36)37)27-19-25-11-8-16-32-30(25)29(20-27)24-10-7-9-22(17-24)18-26(21-33(3)4)23-12-14-28(15-13-23)38(5,34)35;1-30(2,40(5,36)37)26-18-24-10-7-15-31-29(24)28(19-26)23-9-6-8-21(16-23)17-25(20-38(3,32)33)22-11-13-27(14-12-22)39(4,34)35;1-29(2,37(4,34)35)25-17-23-9-6-14-30-28(23)27(18-25)22-8-5-7-20(15-22)16-24(19-31)21-10-12-26(13-11-21)36(3,32)33/h7-20,22,38H,21H2,1-6H3;7-20H,21H2,1-6H3;6-19H,20H2,1-5H3;5-18,31H,19H2,1-4H3/b30-18-;26-18-;25-17+;24-16+.
What are the key properties of (E)-N,N-dimethyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-en-1-amine;8-[3-[(Z)-3-methylsulfonyl-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline;2-[2-[(Z)-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-3H-pyrrol-4-yl]propan-2-ol;(Z)-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-en-1-ol?
(E)-N,N-dimethyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-en-1-amine;8-[3-[(Z)-3-methylsulfonyl-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline;2-[2-[(Z)-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-3H-pyrrol-4-yl]propan-2-ol;(Z)-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-en-1-ol has a molecular weight of 2325.04 g/mol, XLogP of 22.60, 31 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-dimethyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-en-1-amine;8-[3-[(Z)-3-methylsulfonyl-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline;2-[2-[(Z)-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-3H-pyrrol-4-yl]propan-2-ol;(Z)-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-en-1-ol is sourced from PubChem (CID 159288263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).