4-[(1Z)-1-[(3E)-5-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-3-ethylidene-4-methoxy-2-pyridinylidene]prop-2-enyl]benzonitrile

C30H31N3O2 — CID 139470873

IUPAC4-[(1Z)-1-[(3E)-5-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-3-ethylidene-4-methoxy-2-pyridinylidene]prop-2-enyl]benzonitrile
SMILESC=C/C(c1ccc(C#N)cc1)=c1/ncc(-c2ccc(N3CC(C)OC(C)C3)cc2)c(OC)/c1=C/C
InChIInChI=1S/C30H31N3O2/c1-6-26(23-10-8-22(16-31)9-11-23)29-27(7-2)30(34-5)28(17-32-29)24-12-14-25(15-13-24)33-18-20(3)35-21(4)19-33/h6-15,17,20-21H,1,18-19H2,2-5H3/b27-7+,29-26-
InChIKeyPXYDGRQRZBPMSN-SCBAEJTGSA-N
MW465.60 g/mol
LogP4.43
Rot. Bonds5

About 4-[(1Z)-1-[(3E)-5-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-3-ethylidene-4-methoxy-2-pyridinylidene]prop-2-enyl]benzonitrile

4-[(1Z)-1-[(3E)-5-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-3-ethylidene-4-methoxy-2-pyridinylidene]prop-2-enyl]benzonitrile (PubChem CID 139470873) has the molecular formula C30H31N3O2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 4-[(1Z)-1-[(3E)-5-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-3-ethylidene-4-methoxy-2-pyridinylidene]prop-2-enyl]benzonitrile.

Molecular Properties

Compound Name4-[(1Z)-1-[(3E)-5-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-3-ethylidene-4-methoxy-2-pyridinylidene]prop-2-enyl]benzonitrile
PubChem CID139470873
Molecular FormulaC30H31N3O2
Molecular Weight465.60 g/mol
Exact Mass465.24
IUPAC Name4-[(1Z)-1-[(3E)-5-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-3-ethylidene-4-methoxy-2-pyridinylidene]prop-2-enyl]benzonitrile
SMILESC=C/C(c1ccc(C#N)cc1)=c1/ncc(-c2ccc(N3CC(C)OC(C)C3)cc2)c(OC)/c1=C/C
InChIInChI=1S/C30H31N3O2/c1-6-26(23-10-8-22(16-31)9-11-23)29-27(7-2)30(34-5)28(17-32-29)24-12-14-25(15-13-24)33-18-20(3)35-21(4)19-33/h6-15,17,20-21H,1,18-19H2,2-5H3/b27-7+,29-26-
InChIKeyPXYDGRQRZBPMSN-SCBAEJTGSA-N
XLogP4.43
TPSA58.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-methoxyquinolin-8-yl]benzonitrile
CID 118407483
4-[3-[4-[2-(2-hydroxypropan-2-yl)-6-methylmorpholin-4-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile
CID 126518389
4-[3-[4-[(2S)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methoxyquinolin-8-yl]-3-fluorobenzonitrile
CID 139470804
8-(4-cyanophenyl)-3-[4-[(2R)-2,6-dimethylmorpholin-4-yl]phenyl]quinoline-4-carbonitrile
CID 126517828
4-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-4-methoxyquinolin-8-yl]benzonitrile
CID 118407160
4-[3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-(methylamino)quinolin-8-yl]benzonitrile
CID 126518515
4-[3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-methoxyquinolin-8-yl]cyclohexane-1-carbonitrile
CID 126518178
N-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]-6-(2,6-dimethylmorpholin-4-yl)pyridine-3-carboxamide
CID 126509856
(2S,6R)-4-[4-[6-fluoro-8-(4-fluorophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylmorpholine
CID 129258392
(2R)-4-[4-[8-(3,4-dichlorophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylmorpholine
CID 126518314
4-[6-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-8-methyl-5-oxo-2,6-naphthyridin-1-yl]benzonitrile
CID 126518157
4-[3-[4-[4-(1H-imidazole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile
CID 126517970

Frequently Asked Questions

What is the IUPAC name of 4-[(1Z)-1-[(3E)-5-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-3-ethylidene-4-methoxy-2-pyridinylidene]prop-2-enyl]benzonitrile?
The IUPAC name of 4-[(1Z)-1-[(3E)-5-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-3-ethylidene-4-methoxy-2-pyridinylidene]prop-2-enyl]benzonitrile (CID 139470873) is 4-[(1Z)-1-[(3E)-5-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-3-ethylidene-4-methoxy-2-pyridinylidene]prop-2-enyl]benzonitrile.
What is the SMILES notation for 4-[(1Z)-1-[(3E)-5-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-3-ethylidene-4-methoxy-2-pyridinylidene]prop-2-enyl]benzonitrile?
The canonical SMILES for 4-[(1Z)-1-[(3E)-5-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-3-ethylidene-4-methoxy-2-pyridinylidene]prop-2-enyl]benzonitrile is C=C/C(c1ccc(C#N)cc1)=c1/ncc(-c2ccc(N3CC(C)OC(C)C3)cc2)c(OC)/c1=C/C.
What is the InChIKey of 4-[(1Z)-1-[(3E)-5-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-3-ethylidene-4-methoxy-2-pyridinylidene]prop-2-enyl]benzonitrile?
The InChIKey is PXYDGRQRZBPMSN-SCBAEJTGSA-N. The full InChI is InChI=1S/C30H31N3O2/c1-6-26(23-10-8-22(16-31)9-11-23)29-27(7-2)30(34-5)28(17-32-29)24-12-14-25(15-13-24)33-18-20(3)35-21(4)19-33/h6-15,17,20-21H,1,18-19H2,2-5H3/b27-7+,29-26-.
What are the key properties of 4-[(1Z)-1-[(3E)-5-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-3-ethylidene-4-methoxy-2-pyridinylidene]prop-2-enyl]benzonitrile?
4-[(1Z)-1-[(3E)-5-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-3-ethylidene-4-methoxy-2-pyridinylidene]prop-2-enyl]benzonitrile has a molecular weight of 465.60 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z)-1-[(3E)-5-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-3-ethylidene-4-methoxy-2-pyridinylidene]prop-2-enyl]benzonitrile is sourced from PubChem (CID 139470873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).