methyl 2-[2-[2-[2-[2-[2-[[4-[(1R,5S)-3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate

C28H41ClN6O8 — CID 139531142

IUPACmethyl 2-[2-[2-[2-[2-[2-[[4-[(1R,5S)-3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
SMILESCOC(=O)COCCOCCOCCOCCOCCOc1cc(N2[C@@H]3CC[C@H]2CN(c2cc(Cl)nnc2N)C3)ccn1
InChIInChI=1S/C28H41ClN6O8/c1-37-27(36)20-42-13-12-40-9-8-38-6-7-39-10-11-41-14-15-43-26-16-21(4-5-31-26)35-22-2-3-23(35)19-34(18-22)24-17-25(29)32-33-28(24)30/h4-5,16-17,22-23H,2-3,6-15,18-20H2,1H3,(H2,30,33)/t22-,23+
InChIKeyLDGUGQKTAHVOQA-ZRZAMGCNSA-N
MW625.12 g/mol
LogP1.60
Rot. Bonds20

About methyl 2-[2-[2-[2-[2-[2-[[4-[(1R,5S)-3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate

methyl 2-[2-[2-[2-[2-[2-[[4-[(1R,5S)-3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate (PubChem CID 139531142) has the molecular formula C28H41ClN6O8 and a molecular weight of 625.12 g/mol. Its IUPAC name is methyl 2-[2-[2-[2-[2-[2-[[4-[(1R,5S)-3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-[2-[2-[2-[[4-[(1R,5S)-3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
PubChem CID139531142
Molecular FormulaC28H41ClN6O8
Molecular Weight625.12 g/mol
Exact Mass624.27
IUPAC Namemethyl 2-[2-[2-[2-[2-[2-[[4-[(1R,5S)-3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
SMILESCOC(=O)COCCOCCOCCOCCOCCOc1cc(N2[C@@H]3CC[C@H]2CN(c2cc(Cl)nnc2N)C3)ccn1
InChIInChI=1S/C28H41ClN6O8/c1-37-27(36)20-42-13-12-40-9-8-38-6-7-39-10-11-41-14-15-43-26-16-21(4-5-31-26)35-22-2-3-23(35)19-34(18-22)24-17-25(29)32-33-28(24)30/h4-5,16-17,22-23H,2-3,6-15,18-20H2,1H3,(H2,30,33)/t22-,23+
InChIKeyLDGUGQKTAHVOQA-ZRZAMGCNSA-N
XLogP1.60
TPSA152.85 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.12
LogP ≤ 51.60
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-[(1R,5S)-3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[2-[2-[2-[[4-[(1R,5S)-3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate?
The IUPAC name of methyl 2-[2-[2-[2-[2-[2-[[4-[(1R,5S)-3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate (CID 139531142) is methyl 2-[2-[2-[2-[2-[2-[[4-[(1R,5S)-3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate.
What is the SMILES notation for methyl 2-[2-[2-[2-[2-[2-[[4-[(1R,5S)-3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate?
The canonical SMILES for methyl 2-[2-[2-[2-[2-[2-[[4-[(1R,5S)-3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate is COC(=O)COCCOCCOCCOCCOCCOc1cc(N2[C@@H]3CC[C@H]2CN(c2cc(Cl)nnc2N)C3)ccn1.
What is the InChIKey of methyl 2-[2-[2-[2-[2-[2-[[4-[(1R,5S)-3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate?
The InChIKey is LDGUGQKTAHVOQA-ZRZAMGCNSA-N. The full InChI is InChI=1S/C28H41ClN6O8/c1-37-27(36)20-42-13-12-40-9-8-38-6-7-39-10-11-41-14-15-43-26-16-21(4-5-31-26)35-22-2-3-23(35)19-34(18-22)24-17-25(29)32-33-28(24)30/h4-5,16-17,22-23H,2-3,6-15,18-20H2,1H3,(H2,30,33)/t22-,23+.
What are the key properties of methyl 2-[2-[2-[2-[2-[2-[[4-[(1R,5S)-3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate?
methyl 2-[2-[2-[2-[2-[2-[[4-[(1R,5S)-3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate has a molecular weight of 625.12 g/mol, XLogP of 1.60, 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-[(1R,5S)-3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate is sourced from PubChem (CID 139531142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).