[6-chloro-5-[2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]ethyl]pyridazin-3-yl] 3-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]benzoate

C37H35ClN4O9 — CID 175451410

IUPAC[6-chloro-5-[2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]ethyl]pyridazin-3-yl] 3-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]benzoate
SMILESCC(C)(C)OC(=O)N(CCc1cc(OC(=O)c2cccc(COCCN3C(=O)c4ccccc4C3=O)c2)nnc1Cl)C(=O)OCc1ccccc1
InChIInChI=1S/C37H35ClN4O9/c1-37(2,3)51-36(47)42(35(46)49-23-24-10-5-4-6-11-24)17-16-26-21-30(39-40-31(26)38)50-34(45)27-13-9-12-25(20-27)22-48-19-18-41-32(43)28-14-7-8-15-29(28)33(41)44/h4-15,20-21H,16-19,22-23H2,1-3H3
InChIKeyGBSPOYALTHHTRX-UHFFFAOYSA-N
MW715.16 g/mol
LogP6.28
Rot. Bonds12

About [6-chloro-5-[2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]ethyl]pyridazin-3-yl] 3-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]benzoate

[6-chloro-5-[2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]ethyl]pyridazin-3-yl] 3-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]benzoate (PubChem CID 175451410) has the molecular formula C37H35ClN4O9 and a molecular weight of 715.16 g/mol. Its IUPAC name is [6-chloro-5-[2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]ethyl]pyridazin-3-yl] 3-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]benzoate.

Molecular Properties

Compound Name[6-chloro-5-[2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]ethyl]pyridazin-3-yl] 3-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]benzoate
PubChem CID175451410
Molecular FormulaC37H35ClN4O9
Molecular Weight715.16 g/mol
Exact Mass714.21
IUPAC Name[6-chloro-5-[2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]ethyl]pyridazin-3-yl] 3-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]benzoate
SMILESCC(C)(C)OC(=O)N(CCc1cc(OC(=O)c2cccc(COCCN3C(=O)c4ccccc4C3=O)c2)nnc1Cl)C(=O)OCc1ccccc1
InChIInChI=1S/C37H35ClN4O9/c1-37(2,3)51-36(47)42(35(46)49-23-24-10-5-4-6-11-24)17-16-26-21-30(39-40-31(26)38)50-34(45)27-13-9-12-25(20-27)22-48-19-18-41-32(43)28-14-7-8-15-29(28)33(41)44/h4-15,20-21H,16-19,22-23H2,1-3H3
InChIKeyGBSPOYALTHHTRX-UHFFFAOYSA-N
XLogP6.28
TPSA154.53 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500715.16
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(6-Chloropyridazin-3-yl)oxyphenyl]methyl]isoindole-1,3-dione
CID 58801142
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
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
3-[3-Chloro-6-[3-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]benzoyl]oxypyridazin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 175451399

Frequently Asked Questions

What is the IUPAC name of [6-chloro-5-[2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]ethyl]pyridazin-3-yl] 3-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]benzoate?
The IUPAC name of [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) is [6-chloro-5-[2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]ethyl]pyridazin-3-yl] 3-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]benzoate.
What is the SMILES notation for [6-chloro-5-[2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]ethyl]pyridazin-3-yl] 3-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]benzoate?
The canonical SMILES for [6-chloro-5-[2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]ethyl]pyridazin-3-yl] 3-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]benzoate is CC(C)(C)OC(=O)N(CCc1cc(OC(=O)c2cccc(COCCN3C(=O)c4ccccc4C3=O)c2)nnc1Cl)C(=O)OCc1ccccc1.
What is the InChIKey of [6-chloro-5-[2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]ethyl]pyridazin-3-yl] 3-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]benzoate?
The InChIKey is GBSPOYALTHHTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35ClN4O9/c1-37(2,3)51-36(47)42(35(46)49-23-24-10-5-4-6-11-24)17-16-26-21-30(39-40-31(26)38)50-34(45)27-13-9-12-25(20-27)22-48-19-18-41-32(43)28-14-7-8-15-29(28)33(41)44/h4-15,20-21H,16-19,22-23H2,1-3H3.
What are the key properties of [6-chloro-5-[2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]ethyl]pyridazin-3-yl] 3-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]benzoate?
[6-chloro-5-[2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]ethyl]pyridazin-3-yl] 3-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]benzoate has a molecular weight of 715.16 g/mol, XLogP of 6.28, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-5-[2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]ethyl]pyridazin-3-yl] 3-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]benzoate is sourced from PubChem (CID 175451410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).