methyl 4-[6-chloro-5-[2-[(2-methyl-4-oxo-4-phenylmethoxybutan-2-yl)oxycarbonylamino]ethyl]pyridazin-3-yl]-3-[2-(1,3-dioxoisoindol-2-yl)ethoxy]benzoate

C37H35ClN4O9 — CID 87358896

IUPACmethyl 4-[6-chloro-5-[2-[(2-methyl-4-oxo-4-phenylmethoxybutan-2-yl)oxycarbonylamino]ethyl]pyridazin-3-yl]-3-[2-(1,3-dioxoisoindol-2-yl)ethoxy]benzoate
SMILESCOC(=O)c1ccc(-c2cc(CCNC(=O)OC(C)(C)CC(=O)OCc3ccccc3)c(Cl)nn2)c(OCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C37H35ClN4O9/c1-37(2,21-31(43)50-22-23-9-5-4-6-10-23)51-36(47)39-16-15-24-19-29(40-41-32(24)38)28-14-13-25(35(46)48-3)20-30(28)49-18-17-42-33(44)26-11-7-8-12-27(26)34(42)45/h4-14,19-20H,15-18,21-22H2,1-3H3,(H,39,47)
InChIKeyWIFNJHJAZYREHN-UHFFFAOYSA-N
MW715.16 g/mol
LogP5.44
Rot. Bonds14

About methyl 4-[6-chloro-5-[2-[(2-methyl-4-oxo-4-phenylmethoxybutan-2-yl)oxycarbonylamino]ethyl]pyridazin-3-yl]-3-[2-(1,3-dioxoisoindol-2-yl)ethoxy]benzoate

methyl 4-[6-chloro-5-[2-[(2-methyl-4-oxo-4-phenylmethoxybutan-2-yl)oxycarbonylamino]ethyl]pyridazin-3-yl]-3-[2-(1,3-dioxoisoindol-2-yl)ethoxy]benzoate (PubChem CID 87358896) has the molecular formula C37H35ClN4O9 and a molecular weight of 715.16 g/mol. Its IUPAC name is methyl 4-[6-chloro-5-[2-[(2-methyl-4-oxo-4-phenylmethoxybutan-2-yl)oxycarbonylamino]ethyl]pyridazin-3-yl]-3-[2-(1,3-dioxoisoindol-2-yl)ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[6-chloro-5-[2-[(2-methyl-4-oxo-4-phenylmethoxybutan-2-yl)oxycarbonylamino]ethyl]pyridazin-3-yl]-3-[2-(1,3-dioxoisoindol-2-yl)ethoxy]benzoate
PubChem CID87358896
Molecular FormulaC37H35ClN4O9
Molecular Weight715.16 g/mol
Exact Mass714.21
IUPAC Namemethyl 4-[6-chloro-5-[2-[(2-methyl-4-oxo-4-phenylmethoxybutan-2-yl)oxycarbonylamino]ethyl]pyridazin-3-yl]-3-[2-(1,3-dioxoisoindol-2-yl)ethoxy]benzoate
SMILESCOC(=O)c1ccc(-c2cc(CCNC(=O)OC(C)(C)CC(=O)OCc3ccccc3)c(Cl)nn2)c(OCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C37H35ClN4O9/c1-37(2,21-31(43)50-22-23-9-5-4-6-10-23)51-36(47)39-16-15-24-19-29(40-41-32(24)38)28-14-13-25(35(46)48-3)20-30(28)49-18-17-42-33(44)26-11-7-8-12-27(26)34(42)45/h4-14,19-20H,15-18,21-22H2,1-3H3,(H,39,47)
InChIKeyWIFNJHJAZYREHN-UHFFFAOYSA-N
XLogP5.44
TPSA163.32 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500715.16
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl 4-[6-chloro-5-[2-[(2-methyl-4-oxo-4-phenylmethoxybutan-2-yl)oxycarbonylamino]ethyl]pyridazin-3-yl]-3-[2-(1,3-dioxoisoindol-2-yl)ethoxy]benzoate with MolForge

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Related Compounds

6-chloro-N-[1-(2,4-dimethylphenyl)-3-(1,3-dioxoisoindol-2-yl)oxypropan-2-yl]-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxamide
CID 153616932
6-chloro-N-[(2R)-1-(2,4-dimethylphenyl)-3-(1,3-dioxoisoindol-2-yl)oxypropan-2-yl]-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxamide
CID 175870693
Methyl 16-chloro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate
CID 87132940
Methyl 4-[6-chloro-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]pyridazin-3-yl]-3-[2-(1,3-dioxoisoindol-2-yl)ethoxy]benzoate
CID 87133164
Methyl 4-[6-chloro-5-[2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]ethyl]pyridazin-3-yl]-3-[2-(1,3-dioxoisoindol-2-yl)ethoxy]benzoate
CID 87133165
3-[3-Chloro-6-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-4-methoxycarbonylphenyl]pyridazin-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 87133273
3-[3-Chloro-6-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-4-methoxycarbonylphenyl]pyridazin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 87133274
Methyl 14-amino-16-chloro-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate
CID 155029070
3-(3-chlorophenoxy)-N-[1-(2,4-dimethylphenyl)-3-(1,3-dioxoisoindol-2-yl)oxypropan-2-yl]-6-methylpyridazine-4-carboxamide
CID 162518538
[6-Chloro-5-[2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]ethyl]pyridazin-3-yl] 3-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]benzoate
CID 175451410
3-(3-chlorophenoxy)-N-[(2R)-1-(2,4-dimethylphenyl)-3-(1,3-dioxoisoindol-2-yl)oxypropan-2-yl]-6-methylpyridazine-4-carboxamide
CID 175864949

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-chloro-5-[2-[(2-methyl-4-oxo-4-phenylmethoxybutan-2-yl)oxycarbonylamino]ethyl]pyridazin-3-yl]-3-[2-(1,3-dioxoisoindol-2-yl)ethoxy]benzoate?
The IUPAC name of methyl 4-[6-chloro-5-[2-[(2-methyl-4-oxo-4-phenylmethoxybutan-2-yl)oxycarbonylamino]ethyl]pyridazin-3-yl]-3-[2-(1,3-dioxoisoindol-2-yl)ethoxy]benzoate (CID 87358896) is methyl 4-[6-chloro-5-[2-[(2-methyl-4-oxo-4-phenylmethoxybutan-2-yl)oxycarbonylamino]ethyl]pyridazin-3-yl]-3-[2-(1,3-dioxoisoindol-2-yl)ethoxy]benzoate.
What is the SMILES notation for methyl 4-[6-chloro-5-[2-[(2-methyl-4-oxo-4-phenylmethoxybutan-2-yl)oxycarbonylamino]ethyl]pyridazin-3-yl]-3-[2-(1,3-dioxoisoindol-2-yl)ethoxy]benzoate?
The canonical SMILES for methyl 4-[6-chloro-5-[2-[(2-methyl-4-oxo-4-phenylmethoxybutan-2-yl)oxycarbonylamino]ethyl]pyridazin-3-yl]-3-[2-(1,3-dioxoisoindol-2-yl)ethoxy]benzoate is COC(=O)c1ccc(-c2cc(CCNC(=O)OC(C)(C)CC(=O)OCc3ccccc3)c(Cl)nn2)c(OCCN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of methyl 4-[6-chloro-5-[2-[(2-methyl-4-oxo-4-phenylmethoxybutan-2-yl)oxycarbonylamino]ethyl]pyridazin-3-yl]-3-[2-(1,3-dioxoisoindol-2-yl)ethoxy]benzoate?
The InChIKey is WIFNJHJAZYREHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35ClN4O9/c1-37(2,21-31(43)50-22-23-9-5-4-6-10-23)51-36(47)39-16-15-24-19-29(40-41-32(24)38)28-14-13-25(35(46)48-3)20-30(28)49-18-17-42-33(44)26-11-7-8-12-27(26)34(42)45/h4-14,19-20H,15-18,21-22H2,1-3H3,(H,39,47).
What are the key properties of methyl 4-[6-chloro-5-[2-[(2-methyl-4-oxo-4-phenylmethoxybutan-2-yl)oxycarbonylamino]ethyl]pyridazin-3-yl]-3-[2-(1,3-dioxoisoindol-2-yl)ethoxy]benzoate?
methyl 4-[6-chloro-5-[2-[(2-methyl-4-oxo-4-phenylmethoxybutan-2-yl)oxycarbonylamino]ethyl]pyridazin-3-yl]-3-[2-(1,3-dioxoisoindol-2-yl)ethoxy]benzoate has a molecular weight of 715.16 g/mol, XLogP of 5.44, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-chloro-5-[2-[(2-methyl-4-oxo-4-phenylmethoxybutan-2-yl)oxycarbonylamino]ethyl]pyridazin-3-yl]-3-[2-(1,3-dioxoisoindol-2-yl)ethoxy]benzoate is sourced from PubChem (CID 87358896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).