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

C32H31N3O3S — CID 10119564

IUPAC(Z)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)-N-propan-2-ylprop-2-enamide
SMILESCC(C)NC(=O)/C(=C\c1cccc(-c2cc(C(C)(C)C#N)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C32H31N3O3S/c1-21(2)35-31(36)29(23-11-13-27(14-12-23)39(5,37)38)17-22-8-6-9-24(16-22)28-19-26(32(3,4)20-33)18-25-10-7-15-34-30(25)28/h6-19,21H,1-5H3,(H,35,36)/b29-17-
InChIKeyDTJGUSJXWUZZHK-RHANQZHGSA-N
MW537.69 g/mol
LogP6.17
Rot. Bonds7

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

(Z)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)-N-propan-2-ylprop-2-enamide (PubChem CID 10119564) has the molecular formula C32H31N3O3S and a molecular weight of 537.69 g/mol. Its IUPAC name is (Z)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)-N-propan-2-ylprop-2-enamide
PubChem CID10119564
Molecular FormulaC32H31N3O3S
Molecular Weight537.69 g/mol
Exact Mass537.21
IUPAC Name(Z)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)-N-propan-2-ylprop-2-enamide
SMILESCC(C)NC(=O)/C(=C\c1cccc(-c2cc(C(C)(C)C#N)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C32H31N3O3S/c1-21(2)35-31(36)29(23-11-13-27(14-12-23)39(5,37)38)17-22-8-6-9-24(16-22)28-19-26(32(3,4)20-33)18-25-10-7-15-34-30(25)28/h6-19,21H,1-5H3,(H,35,36)/b29-17-
InChIKeyDTJGUSJXWUZZHK-RHANQZHGSA-N
XLogP6.17
TPSA99.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.69
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)-N-propan-2-ylprop-2-enamide?
The IUPAC name of (Z)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)-N-propan-2-ylprop-2-enamide (CID 10119564) is (Z)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (Z)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (Z)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)-N-propan-2-ylprop-2-enamide is CC(C)NC(=O)/C(=C\c1cccc(-c2cc(C(C)(C)C#N)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (Z)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)-N-propan-2-ylprop-2-enamide?
The InChIKey is DTJGUSJXWUZZHK-RHANQZHGSA-N. The full InChI is InChI=1S/C32H31N3O3S/c1-21(2)35-31(36)29(23-11-13-27(14-12-23)39(5,37)38)17-22-8-6-9-24(16-22)28-19-26(32(3,4)20-33)18-25-10-7-15-34-30(25)28/h6-19,21H,1-5H3,(H,35,36)/b29-17-.
What are the key properties of (Z)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)-N-propan-2-ylprop-2-enamide?
(Z)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)-N-propan-2-ylprop-2-enamide has a molecular weight of 537.69 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 10119564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).