methyl 3-[2-[[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]amino]ethoxy]propanoate

C24H31N5O5 — CID 176577898

IUPACmethyl 3-[2-[[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]amino]ethoxy]propanoate
SMILESCOC(=O)CCOCCNC(=O)c1ccc2ncn(Cc3ccccc3OCCN(C)C)c2n1
InChIInChI=1S/C24H31N5O5/c1-28(2)12-15-34-21-7-5-4-6-18(21)16-29-17-26-19-8-9-20(27-23(19)29)24(31)25-11-14-33-13-10-22(30)32-3/h4-9,17H,10-16H2,1-3H3,(H,25,31)
InChIKeyJFTWSVYLIMCSKK-UHFFFAOYSA-N
MW469.54 g/mol
LogP1.73
Rot. Bonds13

About methyl 3-[2-[[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]amino]ethoxy]propanoate

methyl 3-[2-[[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]amino]ethoxy]propanoate (PubChem CID 176577898) has the molecular formula C24H31N5O5 and a molecular weight of 469.54 g/mol. Its IUPAC name is methyl 3-[2-[[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]amino]ethoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]amino]ethoxy]propanoate
PubChem CID176577898
Molecular FormulaC24H31N5O5
Molecular Weight469.54 g/mol
Exact Mass469.23
IUPAC Namemethyl 3-[2-[[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]amino]ethoxy]propanoate
SMILESCOC(=O)CCOCCNC(=O)c1ccc2ncn(Cc3ccccc3OCCN(C)C)c2n1
InChIInChI=1S/C24H31N5O5/c1-28(2)12-15-34-21-7-5-4-6-18(21)16-29-17-26-19-8-9-20(27-23(19)29)24(31)25-11-14-33-13-10-22(30)32-3/h4-9,17H,10-16H2,1-3H3,(H,25,31)
InChIKeyJFTWSVYLIMCSKK-UHFFFAOYSA-N
XLogP1.73
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]amino]ethoxy]propanoate?
The IUPAC name of methyl 3-[2-[[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]amino]ethoxy]propanoate (CID 176577898) is methyl 3-[2-[[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]amino]ethoxy]propanoate.
What is the SMILES notation for methyl 3-[2-[[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]amino]ethoxy]propanoate?
The canonical SMILES for methyl 3-[2-[[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]amino]ethoxy]propanoate is COC(=O)CCOCCNC(=O)c1ccc2ncn(Cc3ccccc3OCCN(C)C)c2n1.
What is the InChIKey of methyl 3-[2-[[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]amino]ethoxy]propanoate?
The InChIKey is JFTWSVYLIMCSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O5/c1-28(2)12-15-34-21-7-5-4-6-18(21)16-29-17-26-19-8-9-20(27-23(19)29)24(31)25-11-14-33-13-10-22(30)32-3/h4-9,17H,10-16H2,1-3H3,(H,25,31).
What are the key properties of methyl 3-[2-[[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]amino]ethoxy]propanoate?
methyl 3-[2-[[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]amino]ethoxy]propanoate has a molecular weight of 469.54 g/mol, XLogP of 1.73, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]amino]ethoxy]propanoate is sourced from PubChem (CID 176577898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).