4-[2-(3-methylphenyl)ethyl]-1-quinolin-8-ylazetidin-2-one;N-quinolin-8-ylbut-3-enamide;1,3-xylene

C42H42N4O2 — CID 157432545

IUPAC4-[2-(3-methylphenyl)ethyl]-1-quinolin-8-ylazetidin-2-one;N-quinolin-8-ylbut-3-enamide;1,3-xylene
SMILESC=CCC(=O)Nc1cccc2cccnc12.Cc1cccc(C)c1.Cc1cccc(CCC2CC(=O)N2c2cccc3cccnc23)c1
InChIInChI=1S/C21H20N2O.C13H12N2O.C8H10/c1-15-5-2-6-16(13-15)10-11-18-14-20(24)23(18)19-9-3-7-17-8-4-12-22-21(17)19;1-2-5-12(16)15-11-8-3-6-10-7-4-9-14-13(10)11;1-7-4-3-5-8(2)6-7/h2-9,12-13,18H,10-11,14H2,1H3;2-4,6-9H,1,5H2,(H,15,16);3-6H,1-2H3
InChIKeyBQSDHXAXZWREOA-UHFFFAOYSA-N
MW634.82 g/mol
LogP9.33
Rot. Bonds7

About 4-[2-(3-methylphenyl)ethyl]-1-quinolin-8-ylazetidin-2-one;N-quinolin-8-ylbut-3-enamide;1,3-xylene

4-[2-(3-methylphenyl)ethyl]-1-quinolin-8-ylazetidin-2-one;N-quinolin-8-ylbut-3-enamide;1,3-xylene (PubChem CID 157432545) has the molecular formula C42H42N4O2 and a molecular weight of 634.82 g/mol. Its IUPAC name is 4-[2-(3-methylphenyl)ethyl]-1-quinolin-8-ylazetidin-2-one;N-quinolin-8-ylbut-3-enamide;1,3-xylene.

Molecular Properties

Compound Name4-[2-(3-methylphenyl)ethyl]-1-quinolin-8-ylazetidin-2-one;N-quinolin-8-ylbut-3-enamide;1,3-xylene
PubChem CID157432545
Molecular FormulaC42H42N4O2
Molecular Weight634.82 g/mol
Exact Mass634.33
IUPAC Name4-[2-(3-methylphenyl)ethyl]-1-quinolin-8-ylazetidin-2-one;N-quinolin-8-ylbut-3-enamide;1,3-xylene
SMILESC=CCC(=O)Nc1cccc2cccnc12.Cc1cccc(C)c1.Cc1cccc(CCC2CC(=O)N2c2cccc3cccnc23)c1
InChIInChI=1S/C21H20N2O.C13H12N2O.C8H10/c1-15-5-2-6-16(13-15)10-11-18-14-20(24)23(18)19-9-3-7-17-8-4-12-22-21(17)19;1-2-5-12(16)15-11-8-3-6-10-7-4-9-14-13(10)11;1-7-4-3-5-8(2)6-7/h2-9,12-13,18H,10-11,14H2,1H3;2-4,6-9H,1,5H2,(H,15,16);3-6H,1-2H3
InChIKeyBQSDHXAXZWREOA-UHFFFAOYSA-N
XLogP9.33
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.82
LogP ≤ 59.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3-fluorophenyl)ethyl]-1-quinolin-8-ylazetidin-2-one;1-methyl-3-(trifluoromethyl)benzene;prop-1-yne;N-quinolin-8-ylbut-3-enamide
CID 159138390
2-(3-methylphenyl)-N-quinolin-8-ylacetamide
CID 113098821
1-quinolin-8-yl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]azetidin-2-one
CID 162464522
3-methyl-4-(2-phenylethyl)-1-quinolin-8-ylazetidin-2-one;2-methyl-N-quinolin-8-ylbut-3-enamide;toluene
CID 159298325
(3S)-1-(2-methoxy-5-methylphenyl)-5-oxo-N-quinolin-8-ylpyrrolidine-3-carboxamide
CID 9107582
2-(3-fluorophenyl)-N-quinolin-8-ylacetamide
CID 17466971
2-(3-methylphenyl)-N-[6-(quinolin-8-ylamino)-3-pyridinyl]acetamide
CID 113021762
2-(2,5-dimethylanilino)-N-quinolin-8-ylacetamide
CID 109007395
6-N-(2,4-dimethylphenyl)-2-N-quinolin-8-ylpyridine-2,6-dicarboxamide
CID 109100392
N-quinolin-8-ylhex-3-enamide
CID 151663814
2-methyl-6-(prop-2-enylamino)-N-quinolin-8-ylpyrimidine-4-carboxamide
CID 109361326
N-[2-(3-methoxyphenyl)ethyl]-N'-quinolin-8-ylpropanediamide
CID 108948737

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methylphenyl)ethyl]-1-quinolin-8-ylazetidin-2-one;N-quinolin-8-ylbut-3-enamide;1,3-xylene?
The IUPAC name of 4-[2-(3-methylphenyl)ethyl]-1-quinolin-8-ylazetidin-2-one;N-quinolin-8-ylbut-3-enamide;1,3-xylene (CID 157432545) is 4-[2-(3-methylphenyl)ethyl]-1-quinolin-8-ylazetidin-2-one;N-quinolin-8-ylbut-3-enamide;1,3-xylene.
What is the SMILES notation for 4-[2-(3-methylphenyl)ethyl]-1-quinolin-8-ylazetidin-2-one;N-quinolin-8-ylbut-3-enamide;1,3-xylene?
The canonical SMILES for 4-[2-(3-methylphenyl)ethyl]-1-quinolin-8-ylazetidin-2-one;N-quinolin-8-ylbut-3-enamide;1,3-xylene is C=CCC(=O)Nc1cccc2cccnc12.Cc1cccc(C)c1.Cc1cccc(CCC2CC(=O)N2c2cccc3cccnc23)c1.
What is the InChIKey of 4-[2-(3-methylphenyl)ethyl]-1-quinolin-8-ylazetidin-2-one;N-quinolin-8-ylbut-3-enamide;1,3-xylene?
The InChIKey is BQSDHXAXZWREOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O.C13H12N2O.C8H10/c1-15-5-2-6-16(13-15)10-11-18-14-20(24)23(18)19-9-3-7-17-8-4-12-22-21(17)19;1-2-5-12(16)15-11-8-3-6-10-7-4-9-14-13(10)11;1-7-4-3-5-8(2)6-7/h2-9,12-13,18H,10-11,14H2,1H3;2-4,6-9H,1,5H2,(H,15,16);3-6H,1-2H3.
What are the key properties of 4-[2-(3-methylphenyl)ethyl]-1-quinolin-8-ylazetidin-2-one;N-quinolin-8-ylbut-3-enamide;1,3-xylene?
4-[2-(3-methylphenyl)ethyl]-1-quinolin-8-ylazetidin-2-one;N-quinolin-8-ylbut-3-enamide;1,3-xylene has a molecular weight of 634.82 g/mol, XLogP of 9.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methylphenyl)ethyl]-1-quinolin-8-ylazetidin-2-one;N-quinolin-8-ylbut-3-enamide;1,3-xylene is sourced from PubChem (CID 157432545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).