ethyl 9-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-4-oxononanoate

C43H50N6O4 — CID 159619758

IUPACethyl 9-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-4-oxononanoate
SMILESCCOC(=O)CCC(=O)CCCCCOc1cc(CN(Cc2ccccn2)Cc2ccccn2)cc(CN(Cc2ccccn2)Cc2ccccn2)c1
InChIInChI=1S/C43H50N6O4/c1-2-52-43(51)20-19-41(50)18-4-3-13-25-53-42-27-35(29-48(31-37-14-5-9-21-44-37)32-38-15-6-10-22-45-38)26-36(28-42)30-49(33-39-16-7-11-23-46-39)34-40-17-8-12-24-47-40/h5-12,14-17,21-24,26-28H,2-4,13,18-20,25,29-34H2,1H3
InChIKeyMNSYKHBMRGXRBI-UHFFFAOYSA-N
MW714.91 g/mol
LogP7.52
Rot. Bonds23

About ethyl 9-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-4-oxononanoate

ethyl 9-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-4-oxononanoate (PubChem CID 159619758) has the molecular formula C43H50N6O4 and a molecular weight of 714.91 g/mol. Its IUPAC name is ethyl 9-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-4-oxononanoate.

Molecular Properties

Compound Nameethyl 9-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-4-oxononanoate
PubChem CID159619758
Molecular FormulaC43H50N6O4
Molecular Weight714.91 g/mol
Exact Mass714.39
IUPAC Nameethyl 9-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-4-oxononanoate
SMILESCCOC(=O)CCC(=O)CCCCCOc1cc(CN(Cc2ccccn2)Cc2ccccn2)cc(CN(Cc2ccccn2)Cc2ccccn2)c1
InChIInChI=1S/C43H50N6O4/c1-2-52-43(51)20-19-41(50)18-4-3-13-25-53-42-27-35(29-48(31-37-14-5-9-21-44-37)32-38-15-6-10-22-45-38)26-36(28-42)30-49(33-39-16-7-11-23-46-39)34-40-17-8-12-24-47-40/h5-12,14-17,21-24,26-28H,2-4,13,18-20,25,29-34H2,1H3
InChIKeyMNSYKHBMRGXRBI-UHFFFAOYSA-N
XLogP7.52
TPSA110.64 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.91
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 9-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-4-oxononanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[3,5-bis[[3,5-bis[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl]phenoxy]methyl]phenoxy]hexan-1-amine;zinc
CID 165382399
undecyl 8-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(8-oxo-8-undecoxyoctyl)amino]octanoate
CID 177302508
4-[3,5-bis[[pyridin-2-ylmethyl(1,3-thiazol-2-ylmethyl)amino]methyl]phenoxy]butan-1-amine
CID 167528390
ethyl 12-pyridin-2-yldodecanoate
CID 3298183
zinc 9-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-pyren-1-ylnonan-4-one
CID 162300896
4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-[[2-ethenyliminobut-3-enyl(pyridin-2-ylmethyl)amino]methyl]phenoxy]butanamide
CID 168968674
methyl 4-[[4-[3-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-5-[[[6-(2-oxoheptyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]methyl]benzoate
CID 163595303
pyridin-2-ylmethyl 5-oxooctadecanoate
CID 91700204
6-[ethyl(pyridin-2-ylmethyl)amino]hexan-3-one
CID 106801535
N-[[3,5-bis[[benzyl(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]-1-phenyl-N-(pyridin-2-ylmethyl)methanamine
CID 101191424
8-amino-1-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]octan-3-one;bis(copper(1+));ethane;methane;hydrate
CID 162271524
methyl 6-[bis(pyridin-2-ylmethyl)amino]hexanoate
CID 138976785

Frequently Asked Questions

What is the IUPAC name of ethyl 9-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-4-oxononanoate?
The IUPAC name of ethyl 9-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-4-oxononanoate (CID 159619758) is ethyl 9-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-4-oxononanoate.
What is the SMILES notation for ethyl 9-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-4-oxononanoate?
The canonical SMILES for ethyl 9-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-4-oxononanoate is CCOC(=O)CCC(=O)CCCCCOc1cc(CN(Cc2ccccn2)Cc2ccccn2)cc(CN(Cc2ccccn2)Cc2ccccn2)c1.
What is the InChIKey of ethyl 9-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-4-oxononanoate?
The InChIKey is MNSYKHBMRGXRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50N6O4/c1-2-52-43(51)20-19-41(50)18-4-3-13-25-53-42-27-35(29-48(31-37-14-5-9-21-44-37)32-38-15-6-10-22-45-38)26-36(28-42)30-49(33-39-16-7-11-23-46-39)34-40-17-8-12-24-47-40/h5-12,14-17,21-24,26-28H,2-4,13,18-20,25,29-34H2,1H3.
What are the key properties of ethyl 9-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-4-oxononanoate?
ethyl 9-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-4-oxononanoate has a molecular weight of 714.91 g/mol, XLogP of 7.52, 23 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-4-oxononanoate is sourced from PubChem (CID 159619758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).