methyl 2-[[6-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-4-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethynyl]-2-pyridinyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate

C31H39N3O11 — CID 23393270

IUPACmethyl 2-[[6-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-4-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethynyl]-2-pyridinyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate
SMILESCOC(=O)CN(CC(=O)OC)Cc1cc(C#Cc2ccc(OCCOCCO)cc2)cc(CN(CC(=O)OC)CC(=O)OC)n1
InChIInChI=1S/C31H39N3O11/c1-40-28(36)19-33(20-29(37)41-2)17-25-15-24(6-5-23-7-9-27(10-8-23)45-14-13-44-12-11-35)16-26(32-25)18-34(21-30(38)42-3)22-31(39)43-4/h7-10,15-16,35H,11-14,17-22H2,1-4H3
InChIKeyGSIPKQZFBBSXAK-UHFFFAOYSA-N
MW629.66 g/mol
LogP0.17
Rot. Bonds18

About methyl 2-[[6-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-4-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethynyl]-2-pyridinyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate

methyl 2-[[6-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-4-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethynyl]-2-pyridinyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate (PubChem CID 23393270) has the molecular formula C31H39N3O11 and a molecular weight of 629.66 g/mol. Its IUPAC name is methyl 2-[[6-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-4-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethynyl]-2-pyridinyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[6-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-4-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethynyl]-2-pyridinyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate
PubChem CID23393270
Molecular FormulaC31H39N3O11
Molecular Weight629.66 g/mol
Exact Mass629.26
IUPAC Namemethyl 2-[[6-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-4-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethynyl]-2-pyridinyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate
SMILESCOC(=O)CN(CC(=O)OC)Cc1cc(C#Cc2ccc(OCCOCCO)cc2)cc(CN(CC(=O)OC)CC(=O)OC)n1
InChIInChI=1S/C31H39N3O11/c1-40-28(36)19-33(20-29(37)41-2)17-25-15-24(6-5-23-7-9-27(10-8-23)45-14-13-44-12-11-35)16-26(32-25)18-34(21-30(38)42-3)22-31(39)43-4/h7-10,15-16,35H,11-14,17-22H2,1-4H3
InChIKeyGSIPKQZFBBSXAK-UHFFFAOYSA-N
XLogP0.17
TPSA163.26 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.66
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 2-[[6-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-4-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethynyl]-2-pyridinyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-4-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethynyl]-2-pyridinyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate?
The IUPAC name of methyl 2-[[6-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-4-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethynyl]-2-pyridinyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate (CID 23393270) is methyl 2-[[6-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-4-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethynyl]-2-pyridinyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate.
What is the SMILES notation for methyl 2-[[6-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-4-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethynyl]-2-pyridinyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate?
The canonical SMILES for methyl 2-[[6-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-4-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethynyl]-2-pyridinyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate is COC(=O)CN(CC(=O)OC)Cc1cc(C#Cc2ccc(OCCOCCO)cc2)cc(CN(CC(=O)OC)CC(=O)OC)n1.
What is the InChIKey of methyl 2-[[6-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-4-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethynyl]-2-pyridinyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate?
The InChIKey is GSIPKQZFBBSXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O11/c1-40-28(36)19-33(20-29(37)41-2)17-25-15-24(6-5-23-7-9-27(10-8-23)45-14-13-44-12-11-35)16-26(32-25)18-34(21-30(38)42-3)22-31(39)43-4/h7-10,15-16,35H,11-14,17-22H2,1-4H3.
What are the key properties of methyl 2-[[6-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-4-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethynyl]-2-pyridinyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate?
methyl 2-[[6-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-4-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethynyl]-2-pyridinyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate has a molecular weight of 629.66 g/mol, XLogP of 0.17, 18 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-4-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethynyl]-2-pyridinyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate is sourced from PubChem (CID 23393270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).