methyl 2-[2-[2-[2-[2-[2-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate

C29H43ClN6O8 — CID 139576925

IUPACmethyl 2-[2-[2-[2-[2-[2-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
SMILESCOC(=O)COCCOCCOCCOCCOCCOc1cc(N2CC3CCC2CN(c2cc(Cl)nnc2N)C3)ccn1
InChIInChI=1S/C29H43ClN6O8/c1-38-28(37)21-43-13-12-41-9-8-39-6-7-40-10-11-42-14-15-44-27-16-23(4-5-32-27)36-19-22-2-3-24(36)20-35(18-22)25-17-26(30)33-34-29(25)31/h4-5,16-17,22,24H,2-3,6-15,18-21H2,1H3,(H2,31,34)
InChIKeyWNYQHLPHZBVAKV-UHFFFAOYSA-N
MW639.15 g/mol
LogP1.85
Rot. Bonds20

About methyl 2-[2-[2-[2-[2-[2-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate

methyl 2-[2-[2-[2-[2-[2-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate (PubChem CID 139576925) has the molecular formula C29H43ClN6O8 and a molecular weight of 639.15 g/mol. Its IUPAC name is methyl 2-[2-[2-[2-[2-[2-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-[2-[2-[2-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
PubChem CID139576925
Molecular FormulaC29H43ClN6O8
Molecular Weight639.15 g/mol
Exact Mass638.28
IUPAC Namemethyl 2-[2-[2-[2-[2-[2-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
SMILESCOC(=O)COCCOCCOCCOCCOCCOc1cc(N2CC3CCC2CN(c2cc(Cl)nnc2N)C3)ccn1
InChIInChI=1S/C29H43ClN6O8/c1-38-28(37)21-43-13-12-41-9-8-39-6-7-40-10-11-42-14-15-44-27-16-23(4-5-32-27)36-19-22-2-3-24(36)20-35(18-22)25-17-26(30)33-34-29(25)31/h4-5,16-17,22,24H,2-3,6-15,18-21H2,1H3,(H2,31,34)
InChIKeyWNYQHLPHZBVAKV-UHFFFAOYSA-N
XLogP1.85
TPSA152.85 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.15
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze methyl 2-[2-[2-[2-[2-[2-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[2-[2-[2-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate?
The IUPAC name of methyl 2-[2-[2-[2-[2-[2-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate (CID 139576925) is methyl 2-[2-[2-[2-[2-[2-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate.
What is the SMILES notation for methyl 2-[2-[2-[2-[2-[2-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate?
The canonical SMILES for methyl 2-[2-[2-[2-[2-[2-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate is COC(=O)COCCOCCOCCOCCOCCOc1cc(N2CC3CCC2CN(c2cc(Cl)nnc2N)C3)ccn1.
What is the InChIKey of methyl 2-[2-[2-[2-[2-[2-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate?
The InChIKey is WNYQHLPHZBVAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43ClN6O8/c1-38-28(37)21-43-13-12-41-9-8-39-6-7-40-10-11-42-14-15-44-27-16-23(4-5-32-27)36-19-22-2-3-24(36)20-35(18-22)25-17-26(30)33-34-29(25)31/h4-5,16-17,22,24H,2-3,6-15,18-21H2,1H3,(H2,31,34).
What are the key properties of methyl 2-[2-[2-[2-[2-[2-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate?
methyl 2-[2-[2-[2-[2-[2-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate has a molecular weight of 639.15 g/mol, XLogP of 1.85, 20 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-[2-[2-[2-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate is sourced from PubChem (CID 139576925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).