6-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]pyridine-3-carbonitrile

C28H26N4O2 — CID 118407267

IUPAC6-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]pyridine-3-carbonitrile
SMILESCc1cn(-c2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2)c(=O)c2cccc(-c3ccc(C#N)cn3)c12
InChIInChI=1S/C28H26N4O2/c1-18-15-32(23-10-8-22(9-11-23)31-16-19(2)34-20(3)17-31)28(33)25-6-4-5-24(27(18)25)26-12-7-21(13-29)14-30-26/h4-12,14-15,19-20H,16-17H2,1-3H3/t19-,20+
InChIKeyMAMFXVSJWTWOLU-BGYRXZFFSA-N
MW450.54 g/mol
LogP4.85
Rot. Bonds3

About 6-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]pyridine-3-carbonitrile

6-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]pyridine-3-carbonitrile (PubChem CID 118407267) has the molecular formula C28H26N4O2 and a molecular weight of 450.54 g/mol. Its IUPAC name is 6-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]pyridine-3-carbonitrile
PubChem CID118407267
Molecular FormulaC28H26N4O2
Molecular Weight450.54 g/mol
Exact Mass450.21
IUPAC Name6-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]pyridine-3-carbonitrile
SMILESCc1cn(-c2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2)c(=O)c2cccc(-c3ccc(C#N)cn3)c12
InChIInChI=1S/C28H26N4O2/c1-18-15-32(23-10-8-22(9-11-23)31-16-19(2)34-20(3)17-31)28(33)25-6-4-5-24(27(18)25)26-12-7-21(13-29)14-30-26/h4-12,14-15,19-20H,16-17H2,1-3H3/t19-,20+
InChIKeyMAMFXVSJWTWOLU-BGYRXZFFSA-N
XLogP4.85
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[6-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-8-methyl-5-oxo-2,6-naphthyridin-1-yl]benzonitrile
CID 126518157
4-[2-[4-[4-(cyclopropylmethyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile
CID 118407012
4-[2-[4-[3,5-dimethyl-4-(2,2,2-trifluoroethanehydrazonoyl)piperazin-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile
CID 172944915
4-[2-[4-[4-(5,5-dimethyl-4-oxohexan-2-yl)-3,6-dimethylazepan-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile
CID 144929776
5-[2-[4-[(2R)-2,6-dimethyloxan-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]thiophene-2-carbonitrile
CID 139470813
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-[(2S)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methoxyquinolin-8-yl]-3-fluorobenzonitrile
CID 139470804
4-[2-[4-[(2-amino-2-methylpropyl)amino]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile
CID 144929665
4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-oxo-1H-quinolin-8-yl]-2-methylbenzonitrile
CID 126518358
7-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4-(4-isocyanophenyl)-5-methyl-1,7-naphthyridin-8-one
CID 140791847
4-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-4-methoxyquinolin-8-yl]benzonitrile
CID 118407160

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]pyridine-3-carbonitrile (CID 118407267) is 6-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]pyridine-3-carbonitrile is Cc1cn(-c2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2)c(=O)c2cccc(-c3ccc(C#N)cn3)c12.
What is the InChIKey of 6-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]pyridine-3-carbonitrile?
The InChIKey is MAMFXVSJWTWOLU-BGYRXZFFSA-N. The full InChI is InChI=1S/C28H26N4O2/c1-18-15-32(23-10-8-22(9-11-23)31-16-19(2)34-20(3)17-31)28(33)25-6-4-5-24(27(18)25)26-12-7-21(13-29)14-30-26/h4-12,14-15,19-20H,16-17H2,1-3H3/t19-,20+.
What are the key properties of 6-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]pyridine-3-carbonitrile?
6-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]pyridine-3-carbonitrile has a molecular weight of 450.54 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 118407267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).