3-methyl-4-(2-phenylethyl)-1-quinolin-8-ylazetidin-2-one;2-methyl-N-quinolin-8-ylbut-3-enamide;toluene

C42H42N4O2 — CID 159298325

IUPAC3-methyl-4-(2-phenylethyl)-1-quinolin-8-ylazetidin-2-one;2-methyl-N-quinolin-8-ylbut-3-enamide;toluene
SMILESC=CC(C)C(=O)Nc1cccc2cccnc12.CC1C(=O)N(c2cccc3cccnc23)C1CCc1ccccc1.Cc1ccccc1
InChIInChI=1S/C21H20N2O.C14H14N2O.C7H8/c1-15-18(13-12-16-7-3-2-4-8-16)23(21(15)24)19-11-5-9-17-10-6-14-22-20(17)19;1-3-10(2)14(17)16-12-8-4-6-11-7-5-9-15-13(11)12;1-7-5-3-2-4-6-7/h2-11,14-15,18H,12-13H2,1H3;3-10H,1H2,2H3,(H,16,17);2-6H,1H3
InChIKeyLAZWWFJUVZSISI-UHFFFAOYSA-N
MW634.82 g/mol
LogP9.21
Rot. Bonds7

About 3-methyl-4-(2-phenylethyl)-1-quinolin-8-ylazetidin-2-one;2-methyl-N-quinolin-8-ylbut-3-enamide;toluene

3-methyl-4-(2-phenylethyl)-1-quinolin-8-ylazetidin-2-one;2-methyl-N-quinolin-8-ylbut-3-enamide;toluene (PubChem CID 159298325) has the molecular formula C42H42N4O2 and a molecular weight of 634.82 g/mol. Its IUPAC name is 3-methyl-4-(2-phenylethyl)-1-quinolin-8-ylazetidin-2-one;2-methyl-N-quinolin-8-ylbut-3-enamide;toluene.

Molecular Properties

Compound Name3-methyl-4-(2-phenylethyl)-1-quinolin-8-ylazetidin-2-one;2-methyl-N-quinolin-8-ylbut-3-enamide;toluene
PubChem CID159298325
Molecular FormulaC42H42N4O2
Molecular Weight634.82 g/mol
Exact Mass634.33
IUPAC Name3-methyl-4-(2-phenylethyl)-1-quinolin-8-ylazetidin-2-one;2-methyl-N-quinolin-8-ylbut-3-enamide;toluene
SMILESC=CC(C)C(=O)Nc1cccc2cccnc12.CC1C(=O)N(c2cccc3cccnc23)C1CCc1ccccc1.Cc1ccccc1
InChIInChI=1S/C21H20N2O.C14H14N2O.C7H8/c1-15-18(13-12-16-7-3-2-4-8-16)23(21(15)24)19-11-5-9-17-10-6-14-22-20(17)19;1-3-10(2)14(17)16-12-8-4-6-11-7-5-9-15-13(11)12;1-7-5-3-2-4-6-7/h2-11,14-15,18H,12-13H2,1H3;3-10H,1H2,2H3,(H,16,17);2-6H,1H3
InChIKeyLAZWWFJUVZSISI-UHFFFAOYSA-N
XLogP9.21
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 ≤ 59.21
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-methylphenyl)ethyl]-1-quinolin-8-ylazetidin-2-one;N-quinolin-8-ylbut-3-enamide;1,3-xylene
CID 157432545
2-methyl-5-phenyl-N-quinolin-8-ylpentanamide
CID 175900489
2-ethenyl-3-ethyl-N-quinolin-8-ylpentanamide
CID 175955746
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
(2S)-3-methyl-2-(phenylcarbamoylamino)-N-quinolin-8-ylbutanamide
CID 9107572
2-(3-methylphenyl)-N-quinolin-8-ylacetamide
CID 113098821
(3R)-3-methyl-4-phenyl-N-quinolin-8-ylbutanamide
CID 122231949
N-(4-phenylbutan-2-yl)quinolin-8-amine
CID 43098678
(2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-quinolin-8-ylpentanamide
CID 11846431
5-methyl-2-(2-phenylethyl)-N-quinolin-8-ylbenzamide
CID 102133728
(2R,3S)-2,3-diphenyl-N-quinolin-8-ylbutanamide
CID 132555346
(2S)-2-(3-methylphenoxy)-N-quinolin-8-ylpropanamide
CID 8781732

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-phenylethyl)-1-quinolin-8-ylazetidin-2-one;2-methyl-N-quinolin-8-ylbut-3-enamide;toluene?
The IUPAC name of 3-methyl-4-(2-phenylethyl)-1-quinolin-8-ylazetidin-2-one;2-methyl-N-quinolin-8-ylbut-3-enamide;toluene (CID 159298325) is 3-methyl-4-(2-phenylethyl)-1-quinolin-8-ylazetidin-2-one;2-methyl-N-quinolin-8-ylbut-3-enamide;toluene.
What is the SMILES notation for 3-methyl-4-(2-phenylethyl)-1-quinolin-8-ylazetidin-2-one;2-methyl-N-quinolin-8-ylbut-3-enamide;toluene?
The canonical SMILES for 3-methyl-4-(2-phenylethyl)-1-quinolin-8-ylazetidin-2-one;2-methyl-N-quinolin-8-ylbut-3-enamide;toluene is C=CC(C)C(=O)Nc1cccc2cccnc12.CC1C(=O)N(c2cccc3cccnc23)C1CCc1ccccc1.Cc1ccccc1.
What is the InChIKey of 3-methyl-4-(2-phenylethyl)-1-quinolin-8-ylazetidin-2-one;2-methyl-N-quinolin-8-ylbut-3-enamide;toluene?
The InChIKey is LAZWWFJUVZSISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O.C14H14N2O.C7H8/c1-15-18(13-12-16-7-3-2-4-8-16)23(21(15)24)19-11-5-9-17-10-6-14-22-20(17)19;1-3-10(2)14(17)16-12-8-4-6-11-7-5-9-15-13(11)12;1-7-5-3-2-4-6-7/h2-11,14-15,18H,12-13H2,1H3;3-10H,1H2,2H3,(H,16,17);2-6H,1H3.
What are the key properties of 3-methyl-4-(2-phenylethyl)-1-quinolin-8-ylazetidin-2-one;2-methyl-N-quinolin-8-ylbut-3-enamide;toluene?
3-methyl-4-(2-phenylethyl)-1-quinolin-8-ylazetidin-2-one;2-methyl-N-quinolin-8-ylbut-3-enamide;toluene has a molecular weight of 634.82 g/mol, XLogP of 9.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-phenylethyl)-1-quinolin-8-ylazetidin-2-one;2-methyl-N-quinolin-8-ylbut-3-enamide;toluene is sourced from PubChem (CID 159298325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).