methyl 3-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3H-pyridazin-2-yl]methyl]benzoate

C21H29N3O5 — CID 145134314

IUPACmethyl 3-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3H-pyridazin-2-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CC=CC(OCCCNC(=O)OC(C)(C)C)=N2)c1
InChIInChI=1S/C21H29N3O5/c1-21(2,3)29-20(26)22-11-7-13-28-18-10-6-12-24(23-18)15-16-8-5-9-17(14-16)19(25)27-4/h5-6,8-10,14H,7,11-13,15H2,1-4H3,(H,22,26)
InChIKeyLUWZDRBLJHDNNL-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.09
Rot. Bonds7

About methyl 3-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3H-pyridazin-2-yl]methyl]benzoate

methyl 3-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3H-pyridazin-2-yl]methyl]benzoate (PubChem CID 145134314) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is methyl 3-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3H-pyridazin-2-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3H-pyridazin-2-yl]methyl]benzoate
PubChem CID145134314
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Namemethyl 3-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3H-pyridazin-2-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CC=CC(OCCCNC(=O)OC(C)(C)C)=N2)c1
InChIInChI=1S/C21H29N3O5/c1-21(2,3)29-20(26)22-11-7-13-28-18-10-6-12-24(23-18)15-16-8-5-9-17(14-16)19(25)27-4/h5-6,8-10,14H,7,11-13,15H2,1-4H3,(H,22,26)
InChIKeyLUWZDRBLJHDNNL-UHFFFAOYSA-N
XLogP3.09
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3H-pyridazin-2-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3H-pyridazin-2-yl]methyl]benzoate (CID 145134314) is methyl 3-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3H-pyridazin-2-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3H-pyridazin-2-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3H-pyridazin-2-yl]methyl]benzoate is COC(=O)c1cccc(CN2CC=CC(OCCCNC(=O)OC(C)(C)C)=N2)c1.
What is the InChIKey of methyl 3-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3H-pyridazin-2-yl]methyl]benzoate?
The InChIKey is LUWZDRBLJHDNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-21(2,3)29-20(26)22-11-7-13-28-18-10-6-12-24(23-18)15-16-8-5-9-17(14-16)19(25)27-4/h5-6,8-10,14H,7,11-13,15H2,1-4H3,(H,22,26).
What are the key properties of methyl 3-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3H-pyridazin-2-yl]methyl]benzoate?
methyl 3-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3H-pyridazin-2-yl]methyl]benzoate has a molecular weight of 403.48 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3H-pyridazin-2-yl]methyl]benzoate is sourced from PubChem (CID 145134314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).