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

C37H35ClN4O9 — CID 87133164

About 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

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 (PubChem CID 87133164) has the molecular formula C37H35ClN4O9 and a molecular weight of 715.16 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 87133164
• Molecular Formula: C37H35ClN4O9
• Molecular Weight: 715.16 g/mol
• Exact Mass: 714.21
• IUPAC Name: 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
• SMILES: COC(=O)c1ccc(-c2cc(C(CC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)c(Cl)nn2)c(OCCN2C(=O)c3ccccc3C2=O)c1
• InChI: InChI=1S/C37H35ClN4O9/c1-37(2,3)51-36(47)39-28(20-31(43)50-21-22-10-6-5-7-11-22)27-19-29(40-41-32(27)38)26-15-14-23(35(46)48-4)18-30(26)49-17-16-42-33(44)24-12-8-9-13-25(24)34(42)45/h5-15,18-19,28H,16-17,20-21H2,1-4H3,(H,39,47)
• InChIKey: ZWWPPSSNJNDYDU-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 163.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	715.16
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)c1ccc(-c2cc(C(CC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)c(Cl)nn2)c(OCCN2C(=O)c3ccccc3C2=O)c1.

What is the InChIKey of 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?

The InChIKey is ZWWPPSSNJNDYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35ClN4O9/c1-37(2,3)51-36(47)39-28(20-31(43)50-21-22-10-6-5-7-11-22)27-19-29(40-41-32(27)38)26-15-14-23(35(46)48-4)18-30(26)49-17-16-42-33(44)24-12-8-9-13-25(24)34(42)45/h5-15,18-19,28H,16-17,20-21H2,1-4H3,(H,39,47).

What are the key properties of 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?

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 has a molecular weight of 715.16 g/mol, XLogP of 5.96, 12 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-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]pyridazin-3-yl]-3-[2-(1,3-dioxoisoindol-2-yl)ethoxy]benzoate is sourced from PubChem (CID 87133164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).