4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-oxo-1H-quinolin-8-yl]-2-methylbenzonitrile

C29H27N3O2 — CID 126518358

IUPAC4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-oxo-1H-quinolin-8-yl]-2-methylbenzonitrile
SMILESCc1cc(-c2cccc3c(=O)c(-c4ccc(N5C[C@@H](C)O[C@@H](C)C5)cc4)c[nH]c23)ccc1C#N
InChIInChI=1S/C29H27N3O2/c1-18-13-22(7-8-23(18)14-30)25-5-4-6-26-28(25)31-15-27(29(26)33)21-9-11-24(12-10-21)32-16-19(2)34-20(3)17-32/h4-13,15,19-20H,16-17H2,1-3H3,(H,31,33)/t19-,20+
InChIKeyMBRZBZLKMZJODJ-BGYRXZFFSA-N
MW449.55 g/mol
LogP5.66
Rot. Bonds3

About 4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-oxo-1H-quinolin-8-yl]-2-methylbenzonitrile

4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-oxo-1H-quinolin-8-yl]-2-methylbenzonitrile (PubChem CID 126518358) has the molecular formula C29H27N3O2 and a molecular weight of 449.55 g/mol. Its IUPAC name is 4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-oxo-1H-quinolin-8-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-oxo-1H-quinolin-8-yl]-2-methylbenzonitrile
PubChem CID126518358
Molecular FormulaC29H27N3O2
Molecular Weight449.55 g/mol
Exact Mass449.21
IUPAC Name4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-oxo-1H-quinolin-8-yl]-2-methylbenzonitrile
SMILESCc1cc(-c2cccc3c(=O)c(-c4ccc(N5C[C@@H](C)O[C@@H](C)C5)cc4)c[nH]c23)ccc1C#N
InChIInChI=1S/C29H27N3O2/c1-18-13-22(7-8-23(18)14-30)25-5-4-6-26-28(25)31-15-27(29(26)33)21-9-11-24(12-10-21)32-16-19(2)34-20(3)17-32/h4-13,15,19-20H,16-17H2,1-3H3,(H,31,33)/t19-,20+
InChIKeyMBRZBZLKMZJODJ-BGYRXZFFSA-N
XLogP5.66
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-oxo-1H-quinolin-8-yl]-2-methylbenzonitrile with MolForge

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Related Compounds

8-(4-cyanophenyl)-3-[4-[(2R)-2,6-dimethylmorpholin-4-yl]phenyl]quinoline-4-carbonitrile
CID 126517828
6-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]pyridine-3-carbonitrile
CID 118407267
4-[3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-(methylamino)quinolin-8-yl]benzonitrile
CID 126518515
4-[6-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-8-methyl-5-oxo-2,6-naphthyridin-1-yl]benzonitrile
CID 126518157
4-[3-[4-[(2S)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methoxyquinolin-8-yl]-3-fluorobenzonitrile
CID 139470804
(2S)-2,6-dimethyl-4-(4-methylphenyl)morpholine
CID 166696094
(2R)-4-[4-[8-(3,4-dichlorophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylmorpholine
CID 126518314
4-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2-methyl-1H-cinnolin-8-yl]benzonitrile
CID 142748257
4-[5-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
CID 146274734
2-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-5-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one
CID 139470820
4-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-4-methoxyquinolin-8-yl]benzonitrile
CID 118407160
4-(2,6-dimethylthiomorpholin-4-yl)-2-methylbenzonitrile
CID 81282164

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-oxo-1H-quinolin-8-yl]-2-methylbenzonitrile?
The IUPAC name of 4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-oxo-1H-quinolin-8-yl]-2-methylbenzonitrile (CID 126518358) is 4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-oxo-1H-quinolin-8-yl]-2-methylbenzonitrile.
What is the SMILES notation for 4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-oxo-1H-quinolin-8-yl]-2-methylbenzonitrile?
The canonical SMILES for 4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-oxo-1H-quinolin-8-yl]-2-methylbenzonitrile is Cc1cc(-c2cccc3c(=O)c(-c4ccc(N5C[C@@H](C)O[C@@H](C)C5)cc4)c[nH]c23)ccc1C#N.
What is the InChIKey of 4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-oxo-1H-quinolin-8-yl]-2-methylbenzonitrile?
The InChIKey is MBRZBZLKMZJODJ-BGYRXZFFSA-N. The full InChI is InChI=1S/C29H27N3O2/c1-18-13-22(7-8-23(18)14-30)25-5-4-6-26-28(25)31-15-27(29(26)33)21-9-11-24(12-10-21)32-16-19(2)34-20(3)17-32/h4-13,15,19-20H,16-17H2,1-3H3,(H,31,33)/t19-,20+.
What are the key properties of 4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-oxo-1H-quinolin-8-yl]-2-methylbenzonitrile?
4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-oxo-1H-quinolin-8-yl]-2-methylbenzonitrile has a molecular weight of 449.55 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-oxo-1H-quinolin-8-yl]-2-methylbenzonitrile is sourced from PubChem (CID 126518358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).