ethyl 2-[2-[2-[2-[[6-[(1R,4R)-5-(3-amino-6-chloropyridazin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetate

C24H33ClN6O6 — CID 139546044

IUPACethyl 2-[2-[2-[2-[[6-[(1R,4R)-5-(3-amino-6-chloropyridazin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetate
SMILESCCOC(=O)COCCOCCOCCOc1cccc(N2C[C@H]3C[C@@H]2CN3c2cc(Cl)nnc2N)n1
InChIInChI=1S/C24H33ClN6O6/c1-2-36-23(32)16-35-9-8-33-6-7-34-10-11-37-22-5-3-4-21(27-22)31-15-17-12-18(31)14-30(17)19-13-20(25)28-29-24(19)26/h3-5,13,17-18H,2,6-12,14-16H2,1H3,(H2,26,29)/t17-,18-/m1/s1
InChIKeyXVUOECKWNOTCSM-QZTJIDSGSA-N
MW537.02 g/mol
LogP1.57
Rot. Bonds15

About ethyl 2-[2-[2-[2-[[6-[(1R,4R)-5-(3-amino-6-chloropyridazin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetate

ethyl 2-[2-[2-[2-[[6-[(1R,4R)-5-(3-amino-6-chloropyridazin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetate (PubChem CID 139546044) has the molecular formula C24H33ClN6O6 and a molecular weight of 537.02 g/mol. Its IUPAC name is ethyl 2-[2-[2-[2-[[6-[(1R,4R)-5-(3-amino-6-chloropyridazin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[2-[[6-[(1R,4R)-5-(3-amino-6-chloropyridazin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetate
PubChem CID139546044
Molecular FormulaC24H33ClN6O6
Molecular Weight537.02 g/mol
Exact Mass536.22
IUPAC Nameethyl 2-[2-[2-[2-[[6-[(1R,4R)-5-(3-amino-6-chloropyridazin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetate
SMILESCCOC(=O)COCCOCCOCCOc1cccc(N2C[C@H]3C[C@@H]2CN3c2cc(Cl)nnc2N)n1
InChIInChI=1S/C24H33ClN6O6/c1-2-36-23(32)16-35-9-8-33-6-7-34-10-11-37-22-5-3-4-21(27-22)31-15-17-12-18(31)14-30(17)19-13-20(25)28-29-24(19)26/h3-5,13,17-18H,2,6-12,14-16H2,1H3,(H2,26,29)/t17-,18-/m1/s1
InChIKeyXVUOECKWNOTCSM-QZTJIDSGSA-N
XLogP1.57
TPSA134.39 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.02
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[2-[2-[[6-[(1R,4R)-5-(3-amino-6-chloropyridazin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[2-[[6-[(1R,4R)-5-(3-amino-6-chloropyridazin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetate?
The IUPAC name of ethyl 2-[2-[2-[2-[[6-[(1R,4R)-5-(3-amino-6-chloropyridazin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetate (CID 139546044) is ethyl 2-[2-[2-[2-[[6-[(1R,4R)-5-(3-amino-6-chloropyridazin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[2-[[6-[(1R,4R)-5-(3-amino-6-chloropyridazin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetate?
The canonical SMILES for ethyl 2-[2-[2-[2-[[6-[(1R,4R)-5-(3-amino-6-chloropyridazin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetate is CCOC(=O)COCCOCCOCCOc1cccc(N2C[C@H]3C[C@@H]2CN3c2cc(Cl)nnc2N)n1.
What is the InChIKey of ethyl 2-[2-[2-[2-[[6-[(1R,4R)-5-(3-amino-6-chloropyridazin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetate?
The InChIKey is XVUOECKWNOTCSM-QZTJIDSGSA-N. The full InChI is InChI=1S/C24H33ClN6O6/c1-2-36-23(32)16-35-9-8-33-6-7-34-10-11-37-22-5-3-4-21(27-22)31-15-17-12-18(31)14-30(17)19-13-20(25)28-29-24(19)26/h3-5,13,17-18H,2,6-12,14-16H2,1H3,(H2,26,29)/t17-,18-/m1/s1.
What are the key properties of ethyl 2-[2-[2-[2-[[6-[(1R,4R)-5-(3-amino-6-chloropyridazin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetate?
ethyl 2-[2-[2-[2-[[6-[(1R,4R)-5-(3-amino-6-chloropyridazin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetate has a molecular weight of 537.02 g/mol, XLogP of 1.57, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[2-[[6-[(1R,4R)-5-(3-amino-6-chloropyridazin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetate is sourced from PubChem (CID 139546044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).