2-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)-dihydroxymethyl]-2-fluorophenyl]methylamino]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide

C29H39FN4O6 — CID 166797550

IUPAC2-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)-dihydroxymethyl]-2-fluorophenyl]methylamino]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)N(C)Cc1c(C=O)cccc1NCc1ccc(C(O)(O)N2CC(C)OC(C)C2)cc1F
InChIInChI=1S/C29H39FN4O6/c1-19-15-34(16-20(2)40-19)29(38,39)23-11-10-21(25(30)13-23)14-32-26-8-5-7-22(18-36)24(26)17-33(4)27(9-6-12-35)28(37)31-3/h5,7-8,10-13,18-20,27,32,38-39H,6,9,14-17H2,1-4H3,(H,31,37)
InChIKeyWIOSGBBBUJEVDQ-UHFFFAOYSA-N
MW558.65 g/mol
LogP1.98
Rot. Bonds13

About 2-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)-dihydroxymethyl]-2-fluorophenyl]methylamino]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide

2-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)-dihydroxymethyl]-2-fluorophenyl]methylamino]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide (PubChem CID 166797550) has the molecular formula C29H39FN4O6 and a molecular weight of 558.65 g/mol. Its IUPAC name is 2-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)-dihydroxymethyl]-2-fluorophenyl]methylamino]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name2-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)-dihydroxymethyl]-2-fluorophenyl]methylamino]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
PubChem CID166797550
Molecular FormulaC29H39FN4O6
Molecular Weight558.65 g/mol
Exact Mass558.29
IUPAC Name2-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)-dihydroxymethyl]-2-fluorophenyl]methylamino]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)N(C)Cc1c(C=O)cccc1NCc1ccc(C(O)(O)N2CC(C)OC(C)C2)cc1F
InChIInChI=1S/C29H39FN4O6/c1-19-15-34(16-20(2)40-19)29(38,39)23-11-10-21(25(30)13-23)14-32-26-8-5-7-22(18-36)24(26)17-33(4)27(9-6-12-35)28(37)31-3/h5,7-8,10-13,18-20,27,32,38-39H,6,9,14-17H2,1-4H3,(H,31,37)
InChIKeyWIOSGBBBUJEVDQ-UHFFFAOYSA-N
XLogP1.98
TPSA131.44 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.65
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)-dihydroxymethyl]-2-fluorophenyl]methylamino]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide with MolForge

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Related Compounds

2-[[2-[(2-fluoro-3-formylphenyl)methylamino]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;N-methylmethanamine
CID 145071019
2-[[2-[7-(3-azabicyclo[3.1.0]hexan-3-yl)heptylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 166920982
2-[[2-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 166701629
2-[[5-(azetidin-3-yl)-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 170980066
2-[[2-[12-(diethylamino)dodecylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 166921334
6-[2-[2-[6-(3,4-dihydro-2H-chromen-6-yloxy)hexoxy]ethoxy]ethoxy]-N-[3-formyl-2-[[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]amino]methyl]phenyl]hexanamide
CID 170004383
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
2-[7-[[[5-[(2,6-dimethylmorpholin-4-yl)-dihydroxymethyl]-2-fluorophenyl]-dihydroxymethyl]amino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide
CID 145070721
N-[2-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-6-formylphenyl]methyl-methylamino]-2-hydroxyacetyl]propanamide
CID 130389081
(2,6-dimethylmorpholin-4-yl)-(3-fluoro-4-methylphenyl)methanediol;ethane
CID 145069999
2-[7-[(2-fluoro-4-hydroxyphenyl)methylamino]-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 145070669
4-[7-[2-[5-[(2,6-dimethylmorpholin-4-yl)-dihydroxymethyl]-2-fluorophenyl]-2,2-dihydroxyethyl]-1,1-dihydroxy-3-oxoisoindol-2-yl]-N-methyl-5-oxopentanamide
CID 145070862

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)-dihydroxymethyl]-2-fluorophenyl]methylamino]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide?
The IUPAC name of 2-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)-dihydroxymethyl]-2-fluorophenyl]methylamino]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide (CID 166797550) is 2-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)-dihydroxymethyl]-2-fluorophenyl]methylamino]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 2-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)-dihydroxymethyl]-2-fluorophenyl]methylamino]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide?
The canonical SMILES for 2-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)-dihydroxymethyl]-2-fluorophenyl]methylamino]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide is CNC(=O)C(CCC=O)N(C)Cc1c(C=O)cccc1NCc1ccc(C(O)(O)N2CC(C)OC(C)C2)cc1F.
What is the InChIKey of 2-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)-dihydroxymethyl]-2-fluorophenyl]methylamino]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide?
The InChIKey is WIOSGBBBUJEVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN4O6/c1-19-15-34(16-20(2)40-19)29(38,39)23-11-10-21(25(30)13-23)14-32-26-8-5-7-22(18-36)24(26)17-33(4)27(9-6-12-35)28(37)31-3/h5,7-8,10-13,18-20,27,32,38-39H,6,9,14-17H2,1-4H3,(H,31,37).
What are the key properties of 2-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)-dihydroxymethyl]-2-fluorophenyl]methylamino]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide?
2-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)-dihydroxymethyl]-2-fluorophenyl]methylamino]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide has a molecular weight of 558.65 g/mol, XLogP of 1.98, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)-dihydroxymethyl]-2-fluorophenyl]methylamino]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 166797550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).