4-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-6-methylphenyl]methyl-ethenylamino]-2,2,3,3,4-pentahydroxy-5-(methylamino)hex-5-enal

C31H43FN4O7 — CID 145070393

IUPAC4-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-6-methylphenyl]methyl-ethenylamino]-2,2,3,3,4-pentahydroxy-5-(methylamino)hex-5-enal
SMILESC=CN(Cc1c(C)cccc1NCc1ccc(CN2CC(C)OC(C)C2)cc1F)C(O)(C(=C)NC)C(O)(O)C(O)(O)C=O
InChIInChI=1S/C31H43FN4O7/c1-7-36(30(40,23(5)33-6)31(41,42)29(38,39)19-37)18-26-20(2)9-8-10-28(26)34-14-25-12-11-24(13-27(25)32)17-35-15-21(3)43-22(4)16-35/h7-13,19,21-22,33-34,38-42H,1,5,14-18H2,2-4,6H3
InChIKeyAYOFRQVNOYPACI-UHFFFAOYSA-N
MW602.70 g/mol
LogP1.28
Rot. Bonds14

About 4-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-6-methylphenyl]methyl-ethenylamino]-2,2,3,3,4-pentahydroxy-5-(methylamino)hex-5-enal

4-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-6-methylphenyl]methyl-ethenylamino]-2,2,3,3,4-pentahydroxy-5-(methylamino)hex-5-enal (PubChem CID 145070393) has the molecular formula C31H43FN4O7 and a molecular weight of 602.70 g/mol. Its IUPAC name is 4-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-6-methylphenyl]methyl-ethenylamino]-2,2,3,3,4-pentahydroxy-5-(methylamino)hex-5-enal.

Molecular Properties

Compound Name4-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-6-methylphenyl]methyl-ethenylamino]-2,2,3,3,4-pentahydroxy-5-(methylamino)hex-5-enal
PubChem CID145070393
Molecular FormulaC31H43FN4O7
Molecular Weight602.70 g/mol
Exact Mass602.31
IUPAC Name4-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-6-methylphenyl]methyl-ethenylamino]-2,2,3,3,4-pentahydroxy-5-(methylamino)hex-5-enal
SMILESC=CN(Cc1c(C)cccc1NCc1ccc(CN2CC(C)OC(C)C2)cc1F)C(O)(C(=C)NC)C(O)(O)C(O)(O)C=O
InChIInChI=1S/C31H43FN4O7/c1-7-36(30(40,23(5)33-6)31(41,42)29(38,39)19-37)18-26-20(2)9-8-10-28(26)34-14-25-12-11-24(13-27(25)32)17-35-15-21(3)43-22(4)16-35/h7-13,19,21-22,33-34,38-42H,1,5,14-18H2,2-4,6H3
InChIKeyAYOFRQVNOYPACI-UHFFFAOYSA-N
XLogP1.28
TPSA157.99 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500602.70
LogP ≤ 51.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-6-methylphenyl]methyl-ethenylamino]-2,2,3,3,4-pentahydroxy-5-(methylamino)hex-5-enal with MolForge

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Related Compounds

2-[[2-[[3-[(3,5-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]methylamino]-6-methylphenyl]methyl-ethenylamino]-2-hydroxypentanedial
CID 145070090
2-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)-dihydroxymethyl]-2-fluorophenyl]methylamino]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 166797550
N-[[2-fluoro-4-[(3-morpholin-4-ylazetidin-1-yl)methyl]phenyl]methyl]-2,3-dimethylaniline
CID 170342269
N-[2-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-6-formylphenyl]methyl-methylamino]-2-hydroxyacetyl]propanamide
CID 130389081
2-[7-[[2-fluoro-4-[(2,2,3,3,5,5,6,6-octahydroxymorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxy-N-methyl-5-oxopentanamide
CID 145070197
(2R,6R)-4-[(3-fluoro-4-methoxyphenyl)methyl]-2,6-dimethylmorpholine
CID 94825759
N-[[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methylpropan-2-amine
CID 62438146
1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-(2-fluorophenyl)urea
CID 86979768
2-[dihydroxy-[3-hydroxyhepta-1,6-dien-3-yl(methyl)amino]methyl]-3-[[2-fluoro-4-[(3,3,5,5-tetramethylpiperidin-1-yl)methyl]phenyl]methylamino]benzaldehyde
CID 145070274
N-[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-2-(3-fluorophenyl)acetamide
CID 55801360
N-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]ethanamine
CID 104960940
2-amino-N-[[2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]-2-methylpropanamide
CID 124696235

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-6-methylphenyl]methyl-ethenylamino]-2,2,3,3,4-pentahydroxy-5-(methylamino)hex-5-enal?
The IUPAC name of 4-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-6-methylphenyl]methyl-ethenylamino]-2,2,3,3,4-pentahydroxy-5-(methylamino)hex-5-enal (CID 145070393) is 4-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-6-methylphenyl]methyl-ethenylamino]-2,2,3,3,4-pentahydroxy-5-(methylamino)hex-5-enal.
What is the SMILES notation for 4-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-6-methylphenyl]methyl-ethenylamino]-2,2,3,3,4-pentahydroxy-5-(methylamino)hex-5-enal?
The canonical SMILES for 4-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-6-methylphenyl]methyl-ethenylamino]-2,2,3,3,4-pentahydroxy-5-(methylamino)hex-5-enal is C=CN(Cc1c(C)cccc1NCc1ccc(CN2CC(C)OC(C)C2)cc1F)C(O)(C(=C)NC)C(O)(O)C(O)(O)C=O.
What is the InChIKey of 4-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-6-methylphenyl]methyl-ethenylamino]-2,2,3,3,4-pentahydroxy-5-(methylamino)hex-5-enal?
The InChIKey is AYOFRQVNOYPACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43FN4O7/c1-7-36(30(40,23(5)33-6)31(41,42)29(38,39)19-37)18-26-20(2)9-8-10-28(26)34-14-25-12-11-24(13-27(25)32)17-35-15-21(3)43-22(4)16-35/h7-13,19,21-22,33-34,38-42H,1,5,14-18H2,2-4,6H3.
What are the key properties of 4-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-6-methylphenyl]methyl-ethenylamino]-2,2,3,3,4-pentahydroxy-5-(methylamino)hex-5-enal?
4-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-6-methylphenyl]methyl-ethenylamino]-2,2,3,3,4-pentahydroxy-5-(methylamino)hex-5-enal has a molecular weight of 602.70 g/mol, XLogP of 1.28, 14 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-6-methylphenyl]methyl-ethenylamino]-2,2,3,3,4-pentahydroxy-5-(methylamino)hex-5-enal is sourced from PubChem (CID 145070393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).