(Z)-4-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2,2-dimethyl-3-(4-methylsulfonylphenyl)but-3-enamide;(E)-4-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-3-(4-methylsulfonylphenyl)but-3-enenitrile;2-[8-[3-[(E)-3-(dimethylamino)-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile;2-[8-[3-[(Z)-3-hydroxy-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile

C122H113N11O10S4 — CID 158655880

IUPAC(Z)-4-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2,2-dimethyl-3-(4-methylsulfonylphenyl)but-3-enamide;(E)-4-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-3-(4-methylsulfonylphenyl)but-3-enenitrile;2-[8-[3-[(E)-3-(dimethylamino)-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile;2-[8-[3-[(Z)-3-hydroxy-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1cc(-c2cccc(/C=C(\CC#N)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1.CC(C)(C#N)c1cc(-c2cccc(/C=C(\CO)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1.CC(C)(C(N)=O)/C(=C\c1cccc(-c2cc(C(C)(C)C#N)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1.CN(C)C/C(=C/c1cccc(-c2cc(C(C)(C)C#N)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C32H31N3O3S.C31H31N3O2S.C30H25N3O2S.C29H26N2O3S/c1-31(2,20-33)25-18-24-10-7-15-35-29(24)27(19-25)23-9-6-8-21(16-23)17-28(32(3,4)30(34)36)22-11-13-26(14-12-22)39(5,37)38;1-31(2,21-32)27-18-25-10-7-15-33-30(25)29(19-27)24-9-6-8-22(16-24)17-26(20-34(3)4)23-11-13-28(14-12-23)37(5,35)36;1-30(2,20-32)26-18-25-8-5-15-33-29(25)28(19-26)24-7-4-6-21(17-24)16-23(13-14-31)22-9-11-27(12-10-22)36(3,34)35;1-29(2,19-30)25-16-23-8-5-13-31-28(23)27(17-25)22-7-4-6-20(14-22)15-24(18-32)21-9-11-26(12-10-21)35(3,33)34/h6-19H,1-5H3,(H2,34,36);6-19H,20H2,1-5H3;4-12,15-19H,13H2,1-3H3;4-17,32H,18H2,1-3H3/b28-17-;26-17-;23-16+;24-15+
InChIKeyICDAOZCYYZLFEB-LWZFTGEVSA-N
MW2021.58 g/mol
LogP24.57
Rot. Bonds26

About (Z)-4-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2,2-dimethyl-3-(4-methylsulfonylphenyl)but-3-enamide;(E)-4-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-3-(4-methylsulfonylphenyl)but-3-enenitrile;2-[8-[3-[(E)-3-(dimethylamino)-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile;2-[8-[3-[(Z)-3-hydroxy-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile

(Z)-4-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2,2-dimethyl-3-(4-methylsulfonylphenyl)but-3-enamide;(E)-4-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-3-(4-methylsulfonylphenyl)but-3-enenitrile;2-[8-[3-[(E)-3-(dimethylamino)-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile;2-[8-[3-[(Z)-3-hydroxy-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile (PubChem CID 158655880) has the molecular formula C122H113N11O10S4 and a molecular weight of 2021.58 g/mol. Its IUPAC name is (Z)-4-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2,2-dimethyl-3-(4-methylsulfonylphenyl)but-3-enamide;(E)-4-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-3-(4-methylsulfonylphenyl)but-3-enenitrile;2-[8-[3-[(E)-3-(dimethylamino)-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile;2-[8-[3-[(Z)-3-hydroxy-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name(Z)-4-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2,2-dimethyl-3-(4-methylsulfonylphenyl)but-3-enamide;(E)-4-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-3-(4-methylsulfonylphenyl)but-3-enenitrile;2-[8-[3-[(E)-3-(dimethylamino)-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile;2-[8-[3-[(Z)-3-hydroxy-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile
PubChem CID158655880
Molecular FormulaC122H113N11O10S4
Molecular Weight2021.58 g/mol
Exact Mass2019.76
IUPAC Name(Z)-4-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2,2-dimethyl-3-(4-methylsulfonylphenyl)but-3-enamide;(E)-4-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-3-(4-methylsulfonylphenyl)but-3-enenitrile;2-[8-[3-[(E)-3-(dimethylamino)-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile;2-[8-[3-[(Z)-3-hydroxy-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1cc(-c2cccc(/C=C(\CC#N)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1.CC(C)(C#N)c1cc(-c2cccc(/C=C(\CO)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1.CC(C)(C(N)=O)/C(=C\c1cccc(-c2cc(C(C)(C)C#N)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1.CN(C)C/C(=C/c1cccc(-c2cc(C(C)(C)C#N)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C32H31N3O3S.C31H31N3O2S.C30H25N3O2S.C29H26N2O3S/c1-31(2,20-33)25-18-24-10-7-15-35-29(24)27(19-25)23-9-6-8-21(16-23)17-28(32(3,4)30(34)36)22-11-13-26(14-12-22)39(5,37)38;1-31(2,21-32)27-18-25-10-7-15-33-30(25)29(19-27)24-9-6-8-22(16-24)17-26(20-34(3)4)23-11-13-28(14-12-23)37(5,35)36;1-30(2,20-32)26-18-25-8-5-15-33-29(25)28(19-26)24-7-4-6-21(17-24)16-23(13-14-31)22-9-11-27(12-10-22)36(3,34)35;1-29(2,19-30)25-16-23-8-5-13-31-28(23)27(17-25)22-7-4-6-20(14-22)15-24(18-32)21-9-11-26(12-10-21)35(3,33)34/h6-19H,1-5H3,(H2,34,36);6-19H,20H2,1-5H3;4-12,15-19H,13H2,1-3H3;4-17,32H,18H2,1-3H3/b28-17-;26-17-;23-16+;24-15+
InChIKeyICDAOZCYYZLFEB-LWZFTGEVSA-N
XLogP24.57
TPSA373.63 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds26
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002021.58
LogP ≤ 524.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze (Z)-4-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2,2-dimethyl-3-(4-methylsulfonylphenyl)but-3-enamide;(E)-4-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-3-(4-methylsulfonylphenyl)but-3-enenitrile;2-[8-[3-[(E)-3-(dimethylamino)-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile;2-[8-[3-[(Z)-3-hydroxy-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2,2-dimethyl-3-(4-methylsulfonylphenyl)but-3-enamide;(E)-4-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-3-(4-methylsulfonylphenyl)but-3-enenitrile;2-[8-[3-[(E)-3-(dimethylamino)-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile;2-[8-[3-[(Z)-3-hydroxy-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile?
The IUPAC name of (Z)-4-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2,2-dimethyl-3-(4-methylsulfonylphenyl)but-3-enamide;(E)-4-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-3-(4-methylsulfonylphenyl)but-3-enenitrile;2-[8-[3-[(E)-3-(dimethylamino)-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile;2-[8-[3-[(Z)-3-hydroxy-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile (CID 158655880) is (Z)-4-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2,2-dimethyl-3-(4-methylsulfonylphenyl)but-3-enamide;(E)-4-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-3-(4-methylsulfonylphenyl)but-3-enenitrile;2-[8-[3-[(E)-3-(dimethylamino)-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile;2-[8-[3-[(Z)-3-hydroxy-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile.
What is the SMILES notation for (Z)-4-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2,2-dimethyl-3-(4-methylsulfonylphenyl)but-3-enamide;(E)-4-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-3-(4-methylsulfonylphenyl)but-3-enenitrile;2-[8-[3-[(E)-3-(dimethylamino)-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile;2-[8-[3-[(Z)-3-hydroxy-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile?
The canonical SMILES for (Z)-4-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2,2-dimethyl-3-(4-methylsulfonylphenyl)but-3-enamide;(E)-4-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-3-(4-methylsulfonylphenyl)but-3-enenitrile;2-[8-[3-[(E)-3-(dimethylamino)-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile;2-[8-[3-[(Z)-3-hydroxy-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile is CC(C)(C#N)c1cc(-c2cccc(/C=C(\CC#N)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1.CC(C)(C#N)c1cc(-c2cccc(/C=C(\CO)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1.CC(C)(C(N)=O)/C(=C\c1cccc(-c2cc(C(C)(C)C#N)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1.CN(C)C/C(=C/c1cccc(-c2cc(C(C)(C)C#N)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (Z)-4-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2,2-dimethyl-3-(4-methylsulfonylphenyl)but-3-enamide;(E)-4-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-3-(4-methylsulfonylphenyl)but-3-enenitrile;2-[8-[3-[(E)-3-(dimethylamino)-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile;2-[8-[3-[(Z)-3-hydroxy-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile?
The InChIKey is ICDAOZCYYZLFEB-LWZFTGEVSA-N. The full InChI is InChI=1S/C32H31N3O3S.C31H31N3O2S.C30H25N3O2S.C29H26N2O3S/c1-31(2,20-33)25-18-24-10-7-15-35-29(24)27(19-25)23-9-6-8-21(16-23)17-28(32(3,4)30(34)36)22-11-13-26(14-12-22)39(5,37)38;1-31(2,21-32)27-18-25-10-7-15-33-30(25)29(19-27)24-9-6-8-22(16-24)17-26(20-34(3)4)23-11-13-28(14-12-23)37(5,35)36;1-30(2,20-32)26-18-25-8-5-15-33-29(25)28(19-26)24-7-4-6-21(17-24)16-23(13-14-31)22-9-11-27(12-10-22)36(3,34)35;1-29(2,19-30)25-16-23-8-5-13-31-28(23)27(17-25)22-7-4-6-20(14-22)15-24(18-32)21-9-11-26(12-10-21)35(3,33)34/h6-19H,1-5H3,(H2,34,36);6-19H,20H2,1-5H3;4-12,15-19H,13H2,1-3H3;4-17,32H,18H2,1-3H3/b28-17-;26-17-;23-16+;24-15+.
What are the key properties of (Z)-4-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2,2-dimethyl-3-(4-methylsulfonylphenyl)but-3-enamide;(E)-4-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-3-(4-methylsulfonylphenyl)but-3-enenitrile;2-[8-[3-[(E)-3-(dimethylamino)-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile;2-[8-[3-[(Z)-3-hydroxy-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile?
(Z)-4-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2,2-dimethyl-3-(4-methylsulfonylphenyl)but-3-enamide;(E)-4-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-3-(4-methylsulfonylphenyl)but-3-enenitrile;2-[8-[3-[(E)-3-(dimethylamino)-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile;2-[8-[3-[(Z)-3-hydroxy-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile has a molecular weight of 2021.58 g/mol, XLogP of 24.57, 26 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2,2-dimethyl-3-(4-methylsulfonylphenyl)but-3-enamide;(E)-4-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-3-(4-methylsulfonylphenyl)but-3-enenitrile;2-[8-[3-[(E)-3-(dimethylamino)-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile;2-[8-[3-[(Z)-3-hydroxy-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile is sourced from PubChem (CID 158655880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).