(E)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylphenyl)-N-propan-2-ylprop-2-enamide

C32H31N3O — CID 142871619

IUPAC(E)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylphenyl)-N-propan-2-ylprop-2-enamide
SMILESCc1ccc(/C(=C\c2cccc(-c3cc(C(C)(C)C#N)cc4cccnc34)c2)C(=O)NC(C)C)cc1
InChIInChI=1S/C32H31N3O/c1-21(2)35-31(36)29(24-13-11-22(3)12-14-24)17-23-8-6-9-25(16-23)28-19-27(32(4,5)20-33)18-26-10-7-15-34-30(26)28/h6-19,21H,1-5H3,(H,35,36)/b29-17+
InChIKeyGFLRYEKZHUUOLV-STBIYBPSSA-N
MW473.62 g/mol
LogP7.08
Rot. Bonds6

About (E)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylphenyl)-N-propan-2-ylprop-2-enamide

(E)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylphenyl)-N-propan-2-ylprop-2-enamide (PubChem CID 142871619) has the molecular formula C32H31N3O and a molecular weight of 473.62 g/mol. Its IUPAC name is (E)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylphenyl)-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylphenyl)-N-propan-2-ylprop-2-enamide
PubChem CID142871619
Molecular FormulaC32H31N3O
Molecular Weight473.62 g/mol
Exact Mass473.25
IUPAC Name(E)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylphenyl)-N-propan-2-ylprop-2-enamide
SMILESCc1ccc(/C(=C\c2cccc(-c3cc(C(C)(C)C#N)cc4cccnc34)c2)C(=O)NC(C)C)cc1
InChIInChI=1S/C32H31N3O/c1-21(2)35-31(36)29(24-13-11-22(3)12-14-24)17-23-8-6-9-25(16-23)28-19-27(32(4,5)20-33)18-26-10-7-15-34-30(26)28/h6-19,21H,1-5H3,(H,35,36)/b29-17+
InChIKeyGFLRYEKZHUUOLV-STBIYBPSSA-N
XLogP7.08
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylphenyl)-N-propan-2-ylprop-2-enamide;ethane;formaldehyde
CID 142871618
2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-N-propan-2-ylprop-2-enamide
CID 68882310
2-methyl-2-[8-[3-[(E)-3-methylsulfonyl-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]propanenitrile
CID 59896981
(E)-4-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2,2-dimethyl-3-(4-methylsulfonylphenyl)but-3-enenitrile
CID 22083673
(E)-N-tert-butyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide
CID 10121561
2-[8-[3-[(Z)-3-(dimethylamino)-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile;sulfuric acid
CID 10189059
2-methyl-2-[8-[3-[(Z)-2-(4-methylsulfonylphenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenyl]quinolin-6-yl]propanenitrile;2-methyl-2-[8-[3-[(E)-2-(4-methylsulfonylphenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenyl]quinolin-6-yl]propanenitrile;2-methyl-2-[8-[3-[(Z)-2-(4-methylsulfonylphenyl)-2-(1,3-thiazol-2-yl)ethenyl]phenyl]quinolin-6-yl]propanenitrile;(E)-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enoic acid
CID 157340463
(E)-N-cyclopropyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide
CID 10303891
2-[8-[3-[(Z)-3-(dimethylamino)-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile;naphthalene-2-sulfonic acid
CID 10169124
(E)-2-(4-methylsulfinylphenyl)-3-[3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 70096132
(E)-3-[3-[6-(2-cyanopropyl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-enamide
CID 69330253
(E)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-2-pyridin-4-yl-1-pyrrolidin-1-ylprop-2-en-1-one
CID 22083654

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylphenyl)-N-propan-2-ylprop-2-enamide?
The IUPAC name of (E)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylphenyl)-N-propan-2-ylprop-2-enamide (CID 142871619) is (E)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylphenyl)-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (E)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylphenyl)-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (E)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylphenyl)-N-propan-2-ylprop-2-enamide is Cc1ccc(/C(=C\c2cccc(-c3cc(C(C)(C)C#N)cc4cccnc34)c2)C(=O)NC(C)C)cc1.
What is the InChIKey of (E)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylphenyl)-N-propan-2-ylprop-2-enamide?
The InChIKey is GFLRYEKZHUUOLV-STBIYBPSSA-N. The full InChI is InChI=1S/C32H31N3O/c1-21(2)35-31(36)29(24-13-11-22(3)12-14-24)17-23-8-6-9-25(16-23)28-19-27(32(4,5)20-33)18-26-10-7-15-34-30(26)28/h6-19,21H,1-5H3,(H,35,36)/b29-17+.
What are the key properties of (E)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylphenyl)-N-propan-2-ylprop-2-enamide?
(E)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylphenyl)-N-propan-2-ylprop-2-enamide has a molecular weight of 473.62 g/mol, XLogP of 7.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylphenyl)-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 142871619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).