methyl 2-[2-[2-[2-[2-[2-[[4-[6-(3-amino-6-chloropyridazin-4-yl)-3,6-diazabicyclo[3.1.0]hexa-1,4-dien-3-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate

C26H33ClN6O8 — CID 156720106

IUPACmethyl 2-[2-[2-[2-[2-[2-[[4-[6-(3-amino-6-chloropyridazin-4-yl)-3,6-diazabicyclo[3.1.0]hexa-1,4-dien-3-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
SMILESCOC(=O)COCCOCCOCCOCCOCCOc1cc(-n2cc3c(c2)N3c2cc(Cl)nnc2N)ccn1
InChIInChI=1S/C26H33ClN6O8/c1-35-25(34)18-40-11-10-38-7-6-36-4-5-37-8-9-39-12-13-41-24-14-19(2-3-29-24)32-16-21-22(17-32)33(21)20-15-23(27)30-31-26(20)28/h2-3,14-17H,4-13,18H2,1H3,(H2,28,31)
InChIKeyXMQRFGFOFMNAGW-UHFFFAOYSA-N
MW593.04 g/mol
LogP2.32
Rot. Bonds20

About methyl 2-[2-[2-[2-[2-[2-[[4-[6-(3-amino-6-chloropyridazin-4-yl)-3,6-diazabicyclo[3.1.0]hexa-1,4-dien-3-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate

methyl 2-[2-[2-[2-[2-[2-[[4-[6-(3-amino-6-chloropyridazin-4-yl)-3,6-diazabicyclo[3.1.0]hexa-1,4-dien-3-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate (PubChem CID 156720106) has the molecular formula C26H33ClN6O8 and a molecular weight of 593.04 g/mol. Its IUPAC name is methyl 2-[2-[2-[2-[2-[2-[[4-[6-(3-amino-6-chloropyridazin-4-yl)-3,6-diazabicyclo[3.1.0]hexa-1,4-dien-3-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-[2-[2-[2-[[4-[6-(3-amino-6-chloropyridazin-4-yl)-3,6-diazabicyclo[3.1.0]hexa-1,4-dien-3-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
PubChem CID156720106
Molecular FormulaC26H33ClN6O8
Molecular Weight593.04 g/mol
Exact Mass592.20
IUPAC Namemethyl 2-[2-[2-[2-[2-[2-[[4-[6-(3-amino-6-chloropyridazin-4-yl)-3,6-diazabicyclo[3.1.0]hexa-1,4-dien-3-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
SMILESCOC(=O)COCCOCCOCCOCCOCCOc1cc(-n2cc3c(c2)N3c2cc(Cl)nnc2N)ccn1
InChIInChI=1S/C26H33ClN6O8/c1-35-25(34)18-40-11-10-38-7-6-36-4-5-37-8-9-39-12-13-41-24-14-19(2-3-29-24)32-16-21-22(17-32)33(21)20-15-23(27)30-31-26(20)28/h2-3,14-17H,4-13,18H2,1H3,(H2,28,31)
InChIKeyXMQRFGFOFMNAGW-UHFFFAOYSA-N
XLogP2.32
TPSA154.31 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.04
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze methyl 2-[2-[2-[2-[2-[2-[[4-[6-(3-amino-6-chloropyridazin-4-yl)-3,6-diazabicyclo[3.1.0]hexa-1,4-dien-3-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-[6-(3-amino-6-chloropyridazin-4-yl)-3,6-diazabicyclo[3.1.0]hexa-1,4-dien-3-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate?
The IUPAC name of methyl 2-[2-[2-[2-[2-[2-[[4-[6-(3-amino-6-chloropyridazin-4-yl)-3,6-diazabicyclo[3.1.0]hexa-1,4-dien-3-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate (CID 156720106) is methyl 2-[2-[2-[2-[2-[2-[[4-[6-(3-amino-6-chloropyridazin-4-yl)-3,6-diazabicyclo[3.1.0]hexa-1,4-dien-3-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate.
What is the SMILES notation for methyl 2-[2-[2-[2-[2-[2-[[4-[6-(3-amino-6-chloropyridazin-4-yl)-3,6-diazabicyclo[3.1.0]hexa-1,4-dien-3-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate?
The canonical SMILES for methyl 2-[2-[2-[2-[2-[2-[[4-[6-(3-amino-6-chloropyridazin-4-yl)-3,6-diazabicyclo[3.1.0]hexa-1,4-dien-3-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate is COC(=O)COCCOCCOCCOCCOCCOc1cc(-n2cc3c(c2)N3c2cc(Cl)nnc2N)ccn1.
What is the InChIKey of methyl 2-[2-[2-[2-[2-[2-[[4-[6-(3-amino-6-chloropyridazin-4-yl)-3,6-diazabicyclo[3.1.0]hexa-1,4-dien-3-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate?
The InChIKey is XMQRFGFOFMNAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN6O8/c1-35-25(34)18-40-11-10-38-7-6-36-4-5-37-8-9-39-12-13-41-24-14-19(2-3-29-24)32-16-21-22(17-32)33(21)20-15-23(27)30-31-26(20)28/h2-3,14-17H,4-13,18H2,1H3,(H2,28,31).
What are the key properties of methyl 2-[2-[2-[2-[2-[2-[[4-[6-(3-amino-6-chloropyridazin-4-yl)-3,6-diazabicyclo[3.1.0]hexa-1,4-dien-3-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate?
methyl 2-[2-[2-[2-[2-[2-[[4-[6-(3-amino-6-chloropyridazin-4-yl)-3,6-diazabicyclo[3.1.0]hexa-1,4-dien-3-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate has a molecular weight of 593.04 g/mol, XLogP of 2.32, 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-[6-(3-amino-6-chloropyridazin-4-yl)-3,6-diazabicyclo[3.1.0]hexa-1,4-dien-3-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate is sourced from PubChem (CID 156720106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).