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

C31H31N3O2 — CID 139470927

IUPAC4-[3-[(1E,3E,5Z)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cycloocta-1,3,5-trien-1-yl]-4-methoxyquinolin-8-yl]benzonitrile
SMILESCOc1c(/C2=C/C=C(N3C[C@@H](C)O[C@@H](C)C3)\C=C/CC2)cnc2c(-c3ccc(C#N)cc3)cccc12
InChIInChI=1S/C31H31N3O2/c1-21-19-34(20-22(2)36-21)26-8-5-4-7-24(15-16-26)29-18-33-30-27(9-6-10-28(30)31(29)35-3)25-13-11-23(17-32)12-14-25/h5-6,8-16,18,21-22H,4,7,19-20H2,1-3H3/b8-5-,24-15+,26-16+/t21-,22+
InChIKeyMVWDAHIMLIKEJO-FLOLVQEHSA-N
MW477.61 g/mol
LogP6.51
Rot. Bonds4

About 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

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 (PubChem CID 139470927) has the molecular formula C31H31N3O2 and a molecular weight of 477.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[3-[(1E,3E,5Z)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cycloocta-1,3,5-trien-1-yl]-4-methoxyquinolin-8-yl]benzonitrile
PubChem CID139470927
Molecular FormulaC31H31N3O2
Molecular Weight477.61 g/mol
Exact Mass477.24
IUPAC Name4-[3-[(1E,3E,5Z)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cycloocta-1,3,5-trien-1-yl]-4-methoxyquinolin-8-yl]benzonitrile
SMILESCOc1c(/C2=C/C=C(N3C[C@@H](C)O[C@@H](C)C3)\C=C/CC2)cnc2c(-c3ccc(C#N)cc3)cccc12
InChIInChI=1S/C31H31N3O2/c1-21-19-34(20-22(2)36-21)26-8-5-4-7-24(15-16-26)29-18-33-30-27(9-6-10-28(30)31(29)35-3)25-13-11-23(17-32)12-14-25/h5-6,8-16,18,21-22H,4,7,19-20H2,1-3H3/b8-5-,24-15+,26-16+/t21-,22+
InChIKeyMVWDAHIMLIKEJO-FLOLVQEHSA-N
XLogP6.51
TPSA58.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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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-[2-(2-hydroxypropan-2-yl)-6-methylmorpholin-4-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile
CID 126518389
8-(4-cyanophenyl)-3-[4-[(2R)-2,6-dimethylmorpholin-4-yl]phenyl]quinoline-4-carbonitrile
CID 126517828
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
4-[4-chloro-3-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methyl-3-pyridinyl]quinolin-8-yl]benzonitrile
CID 118407328
N-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]-6-(2,6-dimethylmorpholin-4-yl)pyridine-3-carboxamide
CID 126509856
4-[4-cyclopropyl-3-[6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]quinolin-8-yl]benzonitrile
CID 118407567
4-[5-[4-methoxy-8-(4-methylphenyl)quinolin-3-yl]-2-pyridinyl]-2,6-dimethylmorpholine
CID 139470867
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-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-methoxyquinolin-8-yl]cyclohexane-1-carbonitrile
CID 126518178

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c(/C2=C/C=C(N3C[C@@H](C)O[C@@H](C)C3)\C=C/CC2)cnc2c(-c3ccc(C#N)cc3)cccc12.
What is the InChIKey of 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?
The InChIKey is MVWDAHIMLIKEJO-FLOLVQEHSA-N. The full InChI is InChI=1S/C31H31N3O2/c1-21-19-34(20-22(2)36-21)26-8-5-4-7-24(15-16-26)29-18-33-30-27(9-6-10-28(30)31(29)35-3)25-13-11-23(17-32)12-14-25/h5-6,8-16,18,21-22H,4,7,19-20H2,1-3H3/b8-5-,24-15+,26-16+/t21-,22+.
What are the key properties of 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?
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 has a molecular weight of 477.61 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139470927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).