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

C37H35ClN4O9 — CID 87133165

IUPACmethyl 4-[6-chloro-5-[2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]ethyl]pyridazin-3-yl]-3-[2-(1,3-dioxoisoindol-2-yl)ethoxy]benzoate
SMILESCOC(=O)c1ccc(-c2cc(CCN(C(=O)OCc3ccccc3)C(=O)OC(C)(C)C)c(Cl)nn2)c(OCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C37H35ClN4O9/c1-37(2,3)51-36(47)42(35(46)50-22-23-10-6-5-7-11-23)17-16-24-20-29(39-40-31(24)38)28-15-14-25(34(45)48-4)21-30(28)49-19-18-41-32(43)26-12-8-9-13-27(26)33(41)44/h5-15,20-21H,16-19,22H2,1-4H3
InChIKeyJXGXWHZQIDFRJB-UHFFFAOYSA-N
MW715.16 g/mol
LogP6.38
Rot. Bonds11

About 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

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 (PubChem CID 87133165) 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-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]ethyl]pyridazin-3-yl]-3-[2-(1,3-dioxoisoindol-2-yl)ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[6-chloro-5-[2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]ethyl]pyridazin-3-yl]-3-[2-(1,3-dioxoisoindol-2-yl)ethoxy]benzoate
PubChem CID87133165
Molecular FormulaC37H35ClN4O9
Molecular Weight715.16 g/mol
Exact Mass714.21
IUPAC Namemethyl 4-[6-chloro-5-[2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]ethyl]pyridazin-3-yl]-3-[2-(1,3-dioxoisoindol-2-yl)ethoxy]benzoate
SMILESCOC(=O)c1ccc(-c2cc(CCN(C(=O)OCc3ccccc3)C(=O)OC(C)(C)C)c(Cl)nn2)c(OCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C37H35ClN4O9/c1-37(2,3)51-36(47)42(35(46)50-22-23-10-6-5-7-11-23)17-16-24-20-29(39-40-31(24)38)28-15-14-25(34(45)48-4)21-30(28)49-19-18-41-32(43)26-12-8-9-13-27(26)33(41)44/h5-15,20-21H,16-19,22H2,1-4H3
InChIKeyJXGXWHZQIDFRJB-UHFFFAOYSA-N
XLogP6.38
TPSA154.53 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500715.16
LogP ≤ 56.38
H-Bond Donors ≤ 50
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-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]ethyl]pyridazin-3-yl]-3-[2-(1,3-dioxoisoindol-2-yl)ethoxy]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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 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
Ethyl 3-[4-(6-methylpyridazin-3-yl)phenoxy]-4-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzoate
CID 118454684
Methyl 4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]-2-prop-2-enylbenzoate
CID 118455008
methyl 4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]-2-prop-2-enylbenzoate
CID 118455011
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc(-c2cc(CCN(C(=O)OCc3ccccc3)C(=O)OC(C)(C)C)c(Cl)nn2)c(OCCN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 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?
The InChIKey is JXGXWHZQIDFRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35ClN4O9/c1-37(2,3)51-36(47)42(35(46)50-22-23-10-6-5-7-11-23)17-16-24-20-29(39-40-31(24)38)28-15-14-25(34(45)48-4)21-30(28)49-19-18-41-32(43)26-12-8-9-13-27(26)33(41)44/h5-15,20-21H,16-19,22H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 715.16 g/mol, XLogP of 6.38, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87133165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).