5-[(3Z)-3-[[(E)-[(E)-4-amino-3-[(2-hydroxy-2-methylpropyl)iminomethyl]but-3-en-2-ylidene]amino]-[3-(4-fluorophenyl)morpholin-4-yl]methylidene]-4-methylidenecyclohexa-1,5-dien-1-yl]-1,3-dimethylpyridin-2-one;ethane

C36H46FN5O3 — CID 155715012

IUPAC5-[(3Z)-3-[[(E)-[(E)-4-amino-3-[(2-hydroxy-2-methylpropyl)iminomethyl]but-3-en-2-ylidene]amino]-[3-(4-fluorophenyl)morpholin-4-yl]methylidene]-4-methylidenecyclohexa-1,5-dien-1-yl]-1,3-dimethylpyridin-2-one;ethane
SMILESC=c1ccc(-c2cc(C)c(=O)n(C)c2)c/c1=C(/N=C(C)/C(/C=N/CC(C)(C)O)=C/N)N1CCOCC1c1ccc(F)cc1.CC
InChIInChI=1S/C34H40FN5O3.C2H6/c1-22-7-8-26(27-15-23(2)33(41)39(6)19-27)16-30(22)32(38-24(3)28(17-36)18-37-21-34(4,5)42)40-13-14-43-20-31(40)25-9-11-29(35)12-10-25;1-2/h7-12,15-19,31,42H,1,13-14,20-21,36H2,2-6H3;1-2H3/b28-17+,32-30+,37-18+,38-24+;
InChIKeyIUFWYZRMZZENQS-AXIOQNQZSA-N
MW615.79 g/mol
LogP4.22
Rot. Bonds8

About 5-[(3Z)-3-[[(E)-[(E)-4-amino-3-[(2-hydroxy-2-methylpropyl)iminomethyl]but-3-en-2-ylidene]amino]-[3-(4-fluorophenyl)morpholin-4-yl]methylidene]-4-methylidenecyclohexa-1,5-dien-1-yl]-1,3-dimethylpyridin-2-one;ethane

5-[(3Z)-3-[[(E)-[(E)-4-amino-3-[(2-hydroxy-2-methylpropyl)iminomethyl]but-3-en-2-ylidene]amino]-[3-(4-fluorophenyl)morpholin-4-yl]methylidene]-4-methylidenecyclohexa-1,5-dien-1-yl]-1,3-dimethylpyridin-2-one;ethane (PubChem CID 155715012) has the molecular formula C36H46FN5O3 and a molecular weight of 615.79 g/mol. Its IUPAC name is 5-[(3Z)-3-[[(E)-[(E)-4-amino-3-[(2-hydroxy-2-methylpropyl)iminomethyl]but-3-en-2-ylidene]amino]-[3-(4-fluorophenyl)morpholin-4-yl]methylidene]-4-methylidenecyclohexa-1,5-dien-1-yl]-1,3-dimethylpyridin-2-one;ethane.

Molecular Properties

Compound Name5-[(3Z)-3-[[(E)-[(E)-4-amino-3-[(2-hydroxy-2-methylpropyl)iminomethyl]but-3-en-2-ylidene]amino]-[3-(4-fluorophenyl)morpholin-4-yl]methylidene]-4-methylidenecyclohexa-1,5-dien-1-yl]-1,3-dimethylpyridin-2-one;ethane
PubChem CID155715012
Molecular FormulaC36H46FN5O3
Molecular Weight615.79 g/mol
Exact Mass615.36
IUPAC Name5-[(3Z)-3-[[(E)-[(E)-4-amino-3-[(2-hydroxy-2-methylpropyl)iminomethyl]but-3-en-2-ylidene]amino]-[3-(4-fluorophenyl)morpholin-4-yl]methylidene]-4-methylidenecyclohexa-1,5-dien-1-yl]-1,3-dimethylpyridin-2-one;ethane
SMILESC=c1ccc(-c2cc(C)c(=O)n(C)c2)c/c1=C(/N=C(C)/C(/C=N/CC(C)(C)O)=C/N)N1CCOCC1c1ccc(F)cc1.CC
InChIInChI=1S/C34H40FN5O3.C2H6/c1-22-7-8-26(27-15-23(2)33(41)39(6)19-27)16-30(22)32(38-24(3)28(17-36)18-37-21-34(4,5)42)40-13-14-43-20-31(40)25-9-11-29(35)12-10-25;1-2/h7-12,15-19,31,42H,1,13-14,20-21,36H2,2-6H3;1-2H3/b28-17+,32-30+,37-18+,38-24+;
InChIKeyIUFWYZRMZZENQS-AXIOQNQZSA-N
XLogP4.22
TPSA105.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.79
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[2-[(E)-1-amino-3-(2,2-dimethylpropylimino)prop-1-en-2-yl]-4-[3-(4-fluorophenyl)morpholin-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one
CID 155714985
ethane;5-[4-[3-(4-fluorophenyl)morpholin-4-yl]-2-[(1E)-1-[(2-hydroxy-2-methylpropyl)-methylamino]buta-1,3-dien-2-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one
CID 155714997
1-[3-(4-fluorophenyl)morpholin-4-yl]-2-(2-methylphenyl)ethanone
CID 110663868
5-[2-[(E)-1-amino-3-(2,2-dimethylpropylimino)prop-1-en-2-yl]-4-(3-cyclopropylmorpholin-4-yl)quinazolin-6-yl]-1,3-dimethylpyridin-2-one;ethane;N-methylacetamide
CID 155714973
1-[3-(4-fluorophenyl)morpholin-4-yl]ethanone
CID 110663815
2-(4-fluorophenyl)-1-[3-(4-fluorophenyl)morpholin-4-yl]ethanone
CID 110663846
2-[2-[3-(4-fluorophenyl)morpholin-4-yl]-2-oxoethyl]isoindole-1,3-dione
CID 110663852
1-[3-(4-fluorophenyl)morpholin-4-yl]-2-(1H-indol-3-yl)ethanone
CID 110663792
1-[3-(4-fluorophenyl)morpholin-4-yl]-3-thiophen-2-ylpropan-1-one
CID 110663863
2-(2-fluorophenoxy)-1-[3-(4-fluorophenyl)morpholin-4-yl]ethanone
CID 110663877
1-[(3R)-3-[3-chloro-5-(4-fluorophenyl)phenyl]morpholin-4-yl]prop-2-en-1-one
CID 177307092
3-(4-fluorophenyl)morpholin-4-amine
CID 82399655

Frequently Asked Questions

What is the IUPAC name of 5-[(3Z)-3-[[(E)-[(E)-4-amino-3-[(2-hydroxy-2-methylpropyl)iminomethyl]but-3-en-2-ylidene]amino]-[3-(4-fluorophenyl)morpholin-4-yl]methylidene]-4-methylidenecyclohexa-1,5-dien-1-yl]-1,3-dimethylpyridin-2-one;ethane?
The IUPAC name of 5-[(3Z)-3-[[(E)-[(E)-4-amino-3-[(2-hydroxy-2-methylpropyl)iminomethyl]but-3-en-2-ylidene]amino]-[3-(4-fluorophenyl)morpholin-4-yl]methylidene]-4-methylidenecyclohexa-1,5-dien-1-yl]-1,3-dimethylpyridin-2-one;ethane (CID 155715012) is 5-[(3Z)-3-[[(E)-[(E)-4-amino-3-[(2-hydroxy-2-methylpropyl)iminomethyl]but-3-en-2-ylidene]amino]-[3-(4-fluorophenyl)morpholin-4-yl]methylidene]-4-methylidenecyclohexa-1,5-dien-1-yl]-1,3-dimethylpyridin-2-one;ethane.
What is the SMILES notation for 5-[(3Z)-3-[[(E)-[(E)-4-amino-3-[(2-hydroxy-2-methylpropyl)iminomethyl]but-3-en-2-ylidene]amino]-[3-(4-fluorophenyl)morpholin-4-yl]methylidene]-4-methylidenecyclohexa-1,5-dien-1-yl]-1,3-dimethylpyridin-2-one;ethane?
The canonical SMILES for 5-[(3Z)-3-[[(E)-[(E)-4-amino-3-[(2-hydroxy-2-methylpropyl)iminomethyl]but-3-en-2-ylidene]amino]-[3-(4-fluorophenyl)morpholin-4-yl]methylidene]-4-methylidenecyclohexa-1,5-dien-1-yl]-1,3-dimethylpyridin-2-one;ethane is C=c1ccc(-c2cc(C)c(=O)n(C)c2)c/c1=C(/N=C(C)/C(/C=N/CC(C)(C)O)=C/N)N1CCOCC1c1ccc(F)cc1.CC.
What is the InChIKey of 5-[(3Z)-3-[[(E)-[(E)-4-amino-3-[(2-hydroxy-2-methylpropyl)iminomethyl]but-3-en-2-ylidene]amino]-[3-(4-fluorophenyl)morpholin-4-yl]methylidene]-4-methylidenecyclohexa-1,5-dien-1-yl]-1,3-dimethylpyridin-2-one;ethane?
The InChIKey is IUFWYZRMZZENQS-AXIOQNQZSA-N. The full InChI is InChI=1S/C34H40FN5O3.C2H6/c1-22-7-8-26(27-15-23(2)33(41)39(6)19-27)16-30(22)32(38-24(3)28(17-36)18-37-21-34(4,5)42)40-13-14-43-20-31(40)25-9-11-29(35)12-10-25;1-2/h7-12,15-19,31,42H,1,13-14,20-21,36H2,2-6H3;1-2H3/b28-17+,32-30+,37-18+,38-24+;.
What are the key properties of 5-[(3Z)-3-[[(E)-[(E)-4-amino-3-[(2-hydroxy-2-methylpropyl)iminomethyl]but-3-en-2-ylidene]amino]-[3-(4-fluorophenyl)morpholin-4-yl]methylidene]-4-methylidenecyclohexa-1,5-dien-1-yl]-1,3-dimethylpyridin-2-one;ethane?
5-[(3Z)-3-[[(E)-[(E)-4-amino-3-[(2-hydroxy-2-methylpropyl)iminomethyl]but-3-en-2-ylidene]amino]-[3-(4-fluorophenyl)morpholin-4-yl]methylidene]-4-methylidenecyclohexa-1,5-dien-1-yl]-1,3-dimethylpyridin-2-one;ethane has a molecular weight of 615.79 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3Z)-3-[[(E)-[(E)-4-amino-3-[(2-hydroxy-2-methylpropyl)iminomethyl]but-3-en-2-ylidene]amino]-[3-(4-fluorophenyl)morpholin-4-yl]methylidene]-4-methylidenecyclohexa-1,5-dien-1-yl]-1,3-dimethylpyridin-2-one;ethane is sourced from PubChem (CID 155715012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).