4-[3-[4-[2-(2-hydroxypropan-2-yl)-6-methylmorpholin-4-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile

C31H31N3O3 — CID 126518389

IUPAC4-[3-[4-[2-(2-hydroxypropan-2-yl)-6-methylmorpholin-4-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile
SMILESCOc1c(-c2ccc(N3CC(C)OC(C(C)(C)O)C3)cc2)cnc2c(-c3ccc(C#N)cc3)cccc12
InChIInChI=1S/C31H31N3O3/c1-20-18-34(19-28(37-20)31(2,3)35)24-14-12-23(13-15-24)27-17-33-29-25(6-5-7-26(29)30(27)36-4)22-10-8-21(16-32)9-11-22/h5-15,17,20,28,35H,18-19H2,1-4H3
InChIKeyWKOBRNLBQOYGRD-UHFFFAOYSA-N
MW493.61 g/mol
LogP5.81
Rot. Bonds5

About 4-[3-[4-[2-(2-hydroxypropan-2-yl)-6-methylmorpholin-4-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile

4-[3-[4-[2-(2-hydroxypropan-2-yl)-6-methylmorpholin-4-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile (PubChem CID 126518389) has the molecular formula C31H31N3O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is 4-[3-[4-[2-(2-hydroxypropan-2-yl)-6-methylmorpholin-4-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-[2-(2-hydroxypropan-2-yl)-6-methylmorpholin-4-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile
PubChem CID126518389
Molecular FormulaC31H31N3O3
Molecular Weight493.61 g/mol
Exact Mass493.24
IUPAC Name4-[3-[4-[2-(2-hydroxypropan-2-yl)-6-methylmorpholin-4-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile
SMILESCOc1c(-c2ccc(N3CC(C)OC(C(C)(C)O)C3)cc2)cnc2c(-c3ccc(C#N)cc3)cccc12
InChIInChI=1S/C31H31N3O3/c1-20-18-34(19-28(37-20)31(2,3)35)24-14-12-23(13-15-24)27-17-33-29-25(6-5-7-26(29)30(27)36-4)22-10-8-21(16-32)9-11-22/h5-15,17,20,28,35H,18-19H2,1-4H3
InChIKeyWKOBRNLBQOYGRD-UHFFFAOYSA-N
XLogP5.81
TPSA78.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-4-methoxyquinolin-8-yl]benzonitrile
CID 118407160
4-[3-[4-[(2S)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methoxyquinolin-8-yl]-3-fluorobenzonitrile
CID 139470804
4-[3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-(methylamino)quinolin-8-yl]benzonitrile
CID 126518515
8-(4-cyanophenyl)-3-[4-[(2R)-2,6-dimethylmorpholin-4-yl]phenyl]quinoline-4-carbonitrile
CID 126517828
4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-methoxyquinolin-8-yl]benzonitrile
CID 118407483
(2R)-4-[4-[8-(3,4-dichlorophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylmorpholine
CID 126518314
4-[3-[(1E,3E,5Z)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cycloocta-1,3,5-trien-1-yl]-4-methoxyquinolin-8-yl]benzonitrile
CID 139470927
4-[3-[4-[4-(1H-imidazole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile
CID 126517970
4-[3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-methoxyquinolin-8-yl]cyclohexane-1-carbonitrile
CID 126518178
4-[3-[6-[(3S,5R)-4-(2-aminoacetyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[6-[(3S,5R)-3,5-dimethyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile;2-fluoro-1-[(2S,6R)-4-[5-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]propan-1-one;4-[3-[6-[(3S,5R)-4-(2-fluoro-2-methylpropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[6-[(3S,5R)-4-(2-hydroxypropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile;2-[(2S,6S)-4-[4-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-6-methylmorpholin-2-yl]propan-2-ol;methyl (2S,6R)-4-[5-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]-2-pyridinyl]-2,6-dimethylpiperazine-1-carboxylate
CID 158431207
4-[5-[4-methoxy-8-(4-methylphenyl)quinolin-3-yl]-2-pyridinyl]-2,6-dimethylmorpholine
CID 139470867
N-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]-6-(2,6-dimethylmorpholin-4-yl)pyridine-3-carboxamide
CID 126509856

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[2-(2-hydroxypropan-2-yl)-6-methylmorpholin-4-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile?
The IUPAC name of 4-[3-[4-[2-(2-hydroxypropan-2-yl)-6-methylmorpholin-4-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile (CID 126518389) is 4-[3-[4-[2-(2-hydroxypropan-2-yl)-6-methylmorpholin-4-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile.
What is the SMILES notation for 4-[3-[4-[2-(2-hydroxypropan-2-yl)-6-methylmorpholin-4-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile?
The canonical SMILES for 4-[3-[4-[2-(2-hydroxypropan-2-yl)-6-methylmorpholin-4-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile is COc1c(-c2ccc(N3CC(C)OC(C(C)(C)O)C3)cc2)cnc2c(-c3ccc(C#N)cc3)cccc12.
What is the InChIKey of 4-[3-[4-[2-(2-hydroxypropan-2-yl)-6-methylmorpholin-4-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile?
The InChIKey is WKOBRNLBQOYGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O3/c1-20-18-34(19-28(37-20)31(2,3)35)24-14-12-23(13-15-24)27-17-33-29-25(6-5-7-26(29)30(27)36-4)22-10-8-21(16-32)9-11-22/h5-15,17,20,28,35H,18-19H2,1-4H3.
What are the key properties of 4-[3-[4-[2-(2-hydroxypropan-2-yl)-6-methylmorpholin-4-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile?
4-[3-[4-[2-(2-hydroxypropan-2-yl)-6-methylmorpholin-4-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile has a molecular weight of 493.61 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[2-(2-hydroxypropan-2-yl)-6-methylmorpholin-4-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile is sourced from PubChem (CID 126518389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).