4-[4-chloro-3-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methyl-3-pyridinyl]quinolin-8-yl]benzonitrile

C28H25ClN4O — CID 118407328

IUPAC4-[4-chloro-3-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methyl-3-pyridinyl]quinolin-8-yl]benzonitrile
SMILESCc1nc(N2C[C@@H](C)O[C@@H](C)C2)ccc1-c1cnc2c(-c3ccc(C#N)cc3)cccc2c1Cl
InChIInChI=1S/C28H25ClN4O/c1-17-15-33(16-18(2)34-17)26-12-11-22(19(3)32-26)25-14-31-28-23(5-4-6-24(28)27(25)29)21-9-7-20(13-30)8-10-21/h4-12,14,17-18H,15-16H2,1-3H3/t17-,18+
InChIKeyJAVHSONXXXYWEH-HDICACEKSA-N
MW468.99 g/mol
LogP6.41
Rot. Bonds3

About 4-[4-chloro-3-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methyl-3-pyridinyl]quinolin-8-yl]benzonitrile

4-[4-chloro-3-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methyl-3-pyridinyl]quinolin-8-yl]benzonitrile (PubChem CID 118407328) has the molecular formula C28H25ClN4O and a molecular weight of 468.99 g/mol. Its IUPAC name is 4-[4-chloro-3-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methyl-3-pyridinyl]quinolin-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-chloro-3-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methyl-3-pyridinyl]quinolin-8-yl]benzonitrile
PubChem CID118407328
Molecular FormulaC28H25ClN4O
Molecular Weight468.99 g/mol
Exact Mass468.17
IUPAC Name4-[4-chloro-3-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methyl-3-pyridinyl]quinolin-8-yl]benzonitrile
SMILESCc1nc(N2C[C@@H](C)O[C@@H](C)C2)ccc1-c1cnc2c(-c3ccc(C#N)cc3)cccc2c1Cl
InChIInChI=1S/C28H25ClN4O/c1-17-15-33(16-18(2)34-17)26-12-11-22(19(3)32-26)25-14-31-28-23(5-4-6-24(28)27(25)29)21-9-7-20(13-30)8-10-21/h4-12,14,17-18H,15-16H2,1-3H3/t17-,18+
InChIKeyJAVHSONXXXYWEH-HDICACEKSA-N
XLogP6.41
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.99
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4-chloro-3-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methyl-3-pyridinyl]quinolin-8-yl]benzonitrile with MolForge

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Related Compounds

4-[4-cyclopropyl-3-[6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]quinolin-8-yl]benzonitrile
CID 118407567
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-[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
4-(4-cyclopropyl-3-methylquinolin-8-yl)benzonitrile;N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]formamide
CID 144929971
4-[3-[4-[(2S)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methoxyquinolin-8-yl]-3-fluorobenzonitrile
CID 139470804
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-[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
(2R)-4-[4-[8-(3,4-dichlorophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylmorpholine
CID 126518314

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methyl-3-pyridinyl]quinolin-8-yl]benzonitrile?
The IUPAC name of 4-[4-chloro-3-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methyl-3-pyridinyl]quinolin-8-yl]benzonitrile (CID 118407328) is 4-[4-chloro-3-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methyl-3-pyridinyl]quinolin-8-yl]benzonitrile.
What is the SMILES notation for 4-[4-chloro-3-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methyl-3-pyridinyl]quinolin-8-yl]benzonitrile?
The canonical SMILES for 4-[4-chloro-3-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methyl-3-pyridinyl]quinolin-8-yl]benzonitrile is Cc1nc(N2C[C@@H](C)O[C@@H](C)C2)ccc1-c1cnc2c(-c3ccc(C#N)cc3)cccc2c1Cl.
What is the InChIKey of 4-[4-chloro-3-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methyl-3-pyridinyl]quinolin-8-yl]benzonitrile?
The InChIKey is JAVHSONXXXYWEH-HDICACEKSA-N. The full InChI is InChI=1S/C28H25ClN4O/c1-17-15-33(16-18(2)34-17)26-12-11-22(19(3)32-26)25-14-31-28-23(5-4-6-24(28)27(25)29)21-9-7-20(13-30)8-10-21/h4-12,14,17-18H,15-16H2,1-3H3/t17-,18+.
What are the key properties of 4-[4-chloro-3-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methyl-3-pyridinyl]quinolin-8-yl]benzonitrile?
4-[4-chloro-3-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methyl-3-pyridinyl]quinolin-8-yl]benzonitrile has a molecular weight of 468.99 g/mol, XLogP of 6.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methyl-3-pyridinyl]quinolin-8-yl]benzonitrile is sourced from PubChem (CID 118407328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).