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

C40H59N3O9 — CID 170004383

IUPAC6-[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
SMILESCNC(=O)C(CCC=O)N(C)Cc1c(C=O)cccc1NC(=O)CCCCCOCCOCCOCCCCCCOc1ccc2c(c1)CCCO2
InChIInChI=1S/C40H59N3O9/c1-41-40(47)37(16-11-20-44)43(2)30-35-33(31-45)13-10-15-36(35)42-39(46)17-6-5-8-22-49-26-28-50-27-25-48-21-7-3-4-9-23-51-34-18-19-38-32(29-34)14-12-24-52-38/h10,13,15,18-20,29,31,37H,3-9,11-12,14,16-17,21-28,30H2,1-2H3,(H,41,47)(H,42,46)
InChIKeyIJTCTJMWGCLCON-UHFFFAOYSA-N
MW725.92 g/mol
LogP5.54
Rot. Bonds29

About 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

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 (PubChem CID 170004383) has the molecular formula C40H59N3O9 and a molecular weight of 725.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID170004383
Molecular FormulaC40H59N3O9
Molecular Weight725.92 g/mol
Exact Mass725.43
IUPAC Name6-[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
SMILESCNC(=O)C(CCC=O)N(C)Cc1c(C=O)cccc1NC(=O)CCCCCOCCOCCOCCCCCCOc1ccc2c(c1)CCCO2
InChIInChI=1S/C40H59N3O9/c1-41-40(47)37(16-11-20-44)43(2)30-35-33(31-45)13-10-15-36(35)42-39(46)17-6-5-8-22-49-26-28-50-27-25-48-21-7-3-4-9-23-51-34-18-19-38-32(29-34)14-12-24-52-38/h10,13,15,18-20,29,31,37H,3-9,11-12,14,16-17,21-28,30H2,1-2H3,(H,41,47)(H,42,46)
InChIKeyIJTCTJMWGCLCON-UHFFFAOYSA-N
XLogP5.54
TPSA141.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.92
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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-formyl-4-[5-(4-hydroxybutoxy)pentoxy]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
CID 142365374
N-formyl-4-[[2-formyl-6-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]propanoylamino]phenyl]methyl-methylamino]pentanamide
CID 166715214
2-[[2-[7-(3-azabicyclo[3.1.0]hexan-3-yl)heptylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 166920982
6-[5-(3-ethoxypropoxy)pentoxy]-3,4-dihydro-2H-chromene
CID 170004659
3-(3,4-dihydro-2H-chromen-6-yloxy)-N,N-dimethylpropanamide
CID 141195389
3-[3-(4-aminobutoxy)propylamino]-N-[2-[[formamido(methyl)amino]methyl]-3-formylphenyl]propanamide
CID 156882816
4-(3,4-dihydro-2H-chromen-6-yloxy)-1-pyrrol-1-ylbutan-1-one
CID 141195435
3-(3,4-dihydro-2H-chromen-6-yloxy)-1-piperidin-1-ylpropan-1-one
CID 141195466
4-(3,4-dihydro-2H-chromen-7-yloxy)-N,N-dimethylbutanamide
CID 141195387
7-[[2-[3-formyl-2-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]anilino]acetyl]amino]heptanoic acid
CID 167470955
3-(3,4-dihydro-2H-chromen-7-yloxy)-N,N-diethylpropanamide
CID 141195353

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)C(CCC=O)N(C)Cc1c(C=O)cccc1NC(=O)CCCCCOCCOCCOCCCCCCOc1ccc2c(c1)CCCO2.
What is the InChIKey of 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?
The InChIKey is IJTCTJMWGCLCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H59N3O9/c1-41-40(47)37(16-11-20-44)43(2)30-35-33(31-45)13-10-15-36(35)42-39(46)17-6-5-8-22-49-26-28-50-27-25-48-21-7-3-4-9-23-51-34-18-19-38-32(29-34)14-12-24-52-38/h10,13,15,18-20,29,31,37H,3-9,11-12,14,16-17,21-28,30H2,1-2H3,(H,41,47)(H,42,46).
What are the key properties of 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?
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 has a molecular weight of 725.92 g/mol, XLogP of 5.54, 29 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170004383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).