(Z)-N,N-dimethyl-3-[3-[6-(2-methyl-1-methyliminopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-en-1-amine

C32H35N3O2S — CID 142071520

IUPAC(Z)-N,N-dimethyl-3-[3-[6-(2-methyl-1-methyliminopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-en-1-amine
SMILESC/N=C/C(C)(C)c1cc(-c2cccc(/C=C(\CN(C)C)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1
InChIInChI=1S/C32H35N3O2S/c1-32(2,22-33-3)28-19-26-11-8-16-34-31(26)30(20-28)25-10-7-9-23(17-25)18-27(21-35(4)5)24-12-14-29(15-13-24)38(6,36)37/h7-20,22H,21H2,1-6H3/b27-18+,33-22+
InChIKeyRETXGLYQOZGJHQ-ZJLQYDORSA-N
MW525.72 g/mol
LogP6.39
Rot. Bonds8

About (Z)-N,N-dimethyl-3-[3-[6-(2-methyl-1-methyliminopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-en-1-amine

(Z)-N,N-dimethyl-3-[3-[6-(2-methyl-1-methyliminopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-en-1-amine (PubChem CID 142071520) has the molecular formula C32H35N3O2S and a molecular weight of 525.72 g/mol. Its IUPAC name is (Z)-N,N-dimethyl-3-[3-[6-(2-methyl-1-methyliminopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(Z)-N,N-dimethyl-3-[3-[6-(2-methyl-1-methyliminopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-en-1-amine
PubChem CID142071520
Molecular FormulaC32H35N3O2S
Molecular Weight525.72 g/mol
Exact Mass525.24
IUPAC Name(Z)-N,N-dimethyl-3-[3-[6-(2-methyl-1-methyliminopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-en-1-amine
SMILESC/N=C/C(C)(C)c1cc(-c2cccc(/C=C(\CN(C)C)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1
InChIInChI=1S/C32H35N3O2S/c1-32(2,22-33-3)28-19-26-11-8-16-34-31(26)30(20-28)25-10-7-9-23(17-25)18-27(21-35(4)5)24-12-14-29(15-13-24)38(6,36)37/h7-20,22H,21H2,1-6H3/b27-18+,33-22+
InChIKeyRETXGLYQOZGJHQ-ZJLQYDORSA-N
XLogP6.39
TPSA62.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.72
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[8-[3-[(Z)-3-(dimethylamino)-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile;sulfuric acid
CID 10189059
2-[8-[3-[(Z)-3-(dimethylamino)-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile;naphthalene-2-sulfonic acid
CID 10169124
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
(Z)-4-[3-[6-(1-amino-2-methylpropan-2-yl)quinolin-8-yl]phenyl]-2,2-dimethyl-3-(4-methylsulfonylphenyl)but-3-enamide
CID 142071537
(E)-N-tert-butyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide
CID 10121561
8-[3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
CID 22083698
2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-N-propan-2-ylprop-2-enamide
CID 68882310
(E)-N-cyclopropyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide
CID 10303891
3-methyl-5-[(E)-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-2,3-dihydro-1,2,4-oxadiazole
CID 142166928
8-[3-[(Z)-2-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline
CID 10118879
2-[2-[(Z)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]-1,3-thiazol-5-yl]propan-2-ol
CID 10231581

Frequently Asked Questions

What is the IUPAC name of (Z)-N,N-dimethyl-3-[3-[6-(2-methyl-1-methyliminopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-en-1-amine?
The IUPAC name of (Z)-N,N-dimethyl-3-[3-[6-(2-methyl-1-methyliminopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-en-1-amine (CID 142071520) is (Z)-N,N-dimethyl-3-[3-[6-(2-methyl-1-methyliminopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-en-1-amine.
What is the SMILES notation for (Z)-N,N-dimethyl-3-[3-[6-(2-methyl-1-methyliminopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-en-1-amine?
The canonical SMILES for (Z)-N,N-dimethyl-3-[3-[6-(2-methyl-1-methyliminopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-en-1-amine is C/N=C/C(C)(C)c1cc(-c2cccc(/C=C(\CN(C)C)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1.
What is the InChIKey of (Z)-N,N-dimethyl-3-[3-[6-(2-methyl-1-methyliminopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-en-1-amine?
The InChIKey is RETXGLYQOZGJHQ-ZJLQYDORSA-N. The full InChI is InChI=1S/C32H35N3O2S/c1-32(2,22-33-3)28-19-26-11-8-16-34-31(26)30(20-28)25-10-7-9-23(17-25)18-27(21-35(4)5)24-12-14-29(15-13-24)38(6,36)37/h7-20,22H,21H2,1-6H3/b27-18+,33-22+.
What are the key properties of (Z)-N,N-dimethyl-3-[3-[6-(2-methyl-1-methyliminopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-en-1-amine?
(Z)-N,N-dimethyl-3-[3-[6-(2-methyl-1-methyliminopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-en-1-amine has a molecular weight of 525.72 g/mol, XLogP of 6.39, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N,N-dimethyl-3-[3-[6-(2-methyl-1-methyliminopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-en-1-amine is sourced from PubChem (CID 142071520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).