methyl 2-[2-[2-[2-[2-[2-[[4-[2-[[(3-amino-6-chloropyridazin-4-yl)-methylamino]methyl]-5-methylpyrrolidin-1-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate

C29H45ClN6O8 — CID 139545769

IUPACmethyl 2-[2-[2-[2-[2-[2-[[4-[2-[[(3-amino-6-chloropyridazin-4-yl)-methylamino]methyl]-5-methylpyrrolidin-1-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
SMILESCOC(=O)COCCOCCOCCOCCOCCOc1cc(N2C(C)CCC2CN(C)c2cc(Cl)nnc2N)ccn1
InChIInChI=1S/C29H45ClN6O8/c1-22-4-5-24(20-35(2)25-19-26(30)33-34-29(25)31)36(22)23-6-7-32-27(18-23)44-17-16-42-13-12-40-9-8-39-10-11-41-14-15-43-21-28(37)38-3/h6-7,18-19,22,24H,4-5,8-17,20-21H2,1-3H3,(H2,31,34)
InChIKeyRDNIMBCVVZFPSN-UHFFFAOYSA-N
MW641.17 g/mol
LogP2.24
Rot. Bonds22

About methyl 2-[2-[2-[2-[2-[2-[[4-[2-[[(3-amino-6-chloropyridazin-4-yl)-methylamino]methyl]-5-methylpyrrolidin-1-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate

methyl 2-[2-[2-[2-[2-[2-[[4-[2-[[(3-amino-6-chloropyridazin-4-yl)-methylamino]methyl]-5-methylpyrrolidin-1-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate (PubChem CID 139545769) has the molecular formula C29H45ClN6O8 and a molecular weight of 641.17 g/mol. Its IUPAC name is methyl 2-[2-[2-[2-[2-[2-[[4-[2-[[(3-amino-6-chloropyridazin-4-yl)-methylamino]methyl]-5-methylpyrrolidin-1-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-[2-[2-[2-[[4-[2-[[(3-amino-6-chloropyridazin-4-yl)-methylamino]methyl]-5-methylpyrrolidin-1-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
PubChem CID139545769
Molecular FormulaC29H45ClN6O8
Molecular Weight641.17 g/mol
Exact Mass640.30
IUPAC Namemethyl 2-[2-[2-[2-[2-[2-[[4-[2-[[(3-amino-6-chloropyridazin-4-yl)-methylamino]methyl]-5-methylpyrrolidin-1-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
SMILESCOC(=O)COCCOCCOCCOCCOCCOc1cc(N2C(C)CCC2CN(C)c2cc(Cl)nnc2N)ccn1
InChIInChI=1S/C29H45ClN6O8/c1-22-4-5-24(20-35(2)25-19-26(30)33-34-29(25)31)36(22)23-6-7-32-27(18-23)44-17-16-42-13-12-40-9-8-39-10-11-41-14-15-43-21-28(37)38-3/h6-7,18-19,22,24H,4-5,8-17,20-21H2,1-3H3,(H2,31,34)
InChIKeyRDNIMBCVVZFPSN-UHFFFAOYSA-N
XLogP2.24
TPSA152.85 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.17
LogP ≤ 52.24
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-[2-[[(3-amino-6-chloropyridazin-4-yl)-methylamino]methyl]-5-methylpyrrolidin-1-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-[2-[[(3-amino-6-chloropyridazin-4-yl)-methylamino]methyl]-5-methylpyrrolidin-1-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate?
The IUPAC name of methyl 2-[2-[2-[2-[2-[2-[[4-[2-[[(3-amino-6-chloropyridazin-4-yl)-methylamino]methyl]-5-methylpyrrolidin-1-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate (CID 139545769) is methyl 2-[2-[2-[2-[2-[2-[[4-[2-[[(3-amino-6-chloropyridazin-4-yl)-methylamino]methyl]-5-methylpyrrolidin-1-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate.
What is the SMILES notation for methyl 2-[2-[2-[2-[2-[2-[[4-[2-[[(3-amino-6-chloropyridazin-4-yl)-methylamino]methyl]-5-methylpyrrolidin-1-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate?
The canonical SMILES for methyl 2-[2-[2-[2-[2-[2-[[4-[2-[[(3-amino-6-chloropyridazin-4-yl)-methylamino]methyl]-5-methylpyrrolidin-1-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate is COC(=O)COCCOCCOCCOCCOCCOc1cc(N2C(C)CCC2CN(C)c2cc(Cl)nnc2N)ccn1.
What is the InChIKey of methyl 2-[2-[2-[2-[2-[2-[[4-[2-[[(3-amino-6-chloropyridazin-4-yl)-methylamino]methyl]-5-methylpyrrolidin-1-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate?
The InChIKey is RDNIMBCVVZFPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45ClN6O8/c1-22-4-5-24(20-35(2)25-19-26(30)33-34-29(25)31)36(22)23-6-7-32-27(18-23)44-17-16-42-13-12-40-9-8-39-10-11-41-14-15-43-21-28(37)38-3/h6-7,18-19,22,24H,4-5,8-17,20-21H2,1-3H3,(H2,31,34).
What are the key properties of methyl 2-[2-[2-[2-[2-[2-[[4-[2-[[(3-amino-6-chloropyridazin-4-yl)-methylamino]methyl]-5-methylpyrrolidin-1-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate?
methyl 2-[2-[2-[2-[2-[2-[[4-[2-[[(3-amino-6-chloropyridazin-4-yl)-methylamino]methyl]-5-methylpyrrolidin-1-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate has a molecular weight of 641.17 g/mol, XLogP of 2.24, 22 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-[2-[[(3-amino-6-chloropyridazin-4-yl)-methylamino]methyl]-5-methylpyrrolidin-1-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate is sourced from PubChem (CID 139545769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).