4-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2-methyl-1H-cinnolin-8-yl]benzonitrile

C28H28N4O — CID 142748257

IUPAC4-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2-methyl-1H-cinnolin-8-yl]benzonitrile
SMILESC[C@@H]1CN(c2ccc(C3=Cc4cccc(-c5ccc(C#N)cc5)c4NN3C)cc2)C[C@H](C)O1
InChIInChI=1S/C28H28N4O/c1-19-17-32(18-20(2)33-19)25-13-11-23(12-14-25)27-15-24-5-4-6-26(28(24)30-31(27)3)22-9-7-21(16-29)8-10-22/h4-15,19-20,30H,17-18H2,1-3H3/t19-,20+
InChIKeyPBJPUPOFTYFRAB-BGYRXZFFSA-N
MW436.56 g/mol
LogP5.61
Rot. Bonds3

About 4-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2-methyl-1H-cinnolin-8-yl]benzonitrile

4-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2-methyl-1H-cinnolin-8-yl]benzonitrile (PubChem CID 142748257) has the molecular formula C28H28N4O and a molecular weight of 436.56 g/mol. Its IUPAC name is 4-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2-methyl-1H-cinnolin-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2-methyl-1H-cinnolin-8-yl]benzonitrile
PubChem CID142748257
Molecular FormulaC28H28N4O
Molecular Weight436.56 g/mol
Exact Mass436.23
IUPAC Name4-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2-methyl-1H-cinnolin-8-yl]benzonitrile
SMILESC[C@@H]1CN(c2ccc(C3=Cc4cccc(-c5ccc(C#N)cc5)c4NN3C)cc2)C[C@H](C)O1
InChIInChI=1S/C28H28N4O/c1-19-17-32(18-20(2)33-19)25-13-11-23(12-14-25)27-15-24-5-4-6-26(28(24)30-31(27)3)22-9-7-21(16-29)8-10-22/h4-15,19-20,30H,17-18H2,1-3H3/t19-,20+
InChIKeyPBJPUPOFTYFRAB-BGYRXZFFSA-N
XLogP5.61
TPSA51.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

8-(4-cyanophenyl)-3-[4-[(2R)-2,6-dimethylmorpholin-4-yl]phenyl]quinoline-4-carbonitrile
CID 126517828
4-[3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-(methylamino)quinolin-8-yl]benzonitrile
CID 126518515
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-(2-hydroxypropan-2-yl)-6-methylmorpholin-4-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile
CID 126518389
4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-methoxyquinolin-8-yl]benzonitrile
CID 118407483
4-(4-ethynylphenyl)-2,6-dimethylmorpholine
CID 22494643
(2S)-2,6-dimethyl-4-(4-methylphenyl)morpholine
CID 166696094
4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-oxo-1H-quinolin-8-yl]-2-methylbenzonitrile
CID 126518358
4-[4-chloro-3-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methyl-3-pyridinyl]quinolin-8-yl]benzonitrile
CID 118407328
4-[2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propylideneamino]phenyl]benzonitrile
CID 139470898
4-[(1Z)-1-[(3E)-5-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-3-ethylidene-4-methoxy-2-pyridinylidene]prop-2-enyl]benzonitrile
CID 139470873

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2-methyl-1H-cinnolin-8-yl]benzonitrile?
The IUPAC name of 4-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2-methyl-1H-cinnolin-8-yl]benzonitrile (CID 142748257) is 4-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2-methyl-1H-cinnolin-8-yl]benzonitrile.
What is the SMILES notation for 4-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2-methyl-1H-cinnolin-8-yl]benzonitrile?
The canonical SMILES for 4-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2-methyl-1H-cinnolin-8-yl]benzonitrile is C[C@@H]1CN(c2ccc(C3=Cc4cccc(-c5ccc(C#N)cc5)c4NN3C)cc2)C[C@H](C)O1.
What is the InChIKey of 4-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2-methyl-1H-cinnolin-8-yl]benzonitrile?
The InChIKey is PBJPUPOFTYFRAB-BGYRXZFFSA-N. The full InChI is InChI=1S/C28H28N4O/c1-19-17-32(18-20(2)33-19)25-13-11-23(12-14-25)27-15-24-5-4-6-26(28(24)30-31(27)3)22-9-7-21(16-29)8-10-22/h4-15,19-20,30H,17-18H2,1-3H3/t19-,20+.
What are the key properties of 4-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2-methyl-1H-cinnolin-8-yl]benzonitrile?
4-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2-methyl-1H-cinnolin-8-yl]benzonitrile has a molecular weight of 436.56 g/mol, XLogP of 5.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2-methyl-1H-cinnolin-8-yl]benzonitrile is sourced from PubChem (CID 142748257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).