methyl 4-[[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzoate

C28H27N5O4 — CID 134501521

About methyl 4-[[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzoate

methyl 4-[[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzoate (PubChem CID 134501521) has the molecular formula C28H27N5O4 and a molecular weight of 497.56 g/mol. Its IUPAC name is methyl 4-[[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzoate
• PubChem CID: 134501521
• Molecular Formula: C28H27N5O4
• Molecular Weight: 497.56 g/mol
• Exact Mass: 497.21
• IUPAC Name: methyl 4-[[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzoate
• SMILES: COC(=O)c1ccc(CN2N=C(c3ccc(NC(=O)N4Cc5ccncc5C4)cc3)C(C)CC2=O)cc1
• InChI: InChI=1S/C28H27N5O4/c1-18-13-25(34)33(15-19-3-5-21(6-4-19)27(35)37-2)31-26(18)20-7-9-24(10-8-20)30-28(36)32-16-22-11-12-29-14-23(22)17-32/h3-12,14,18H,13,15-17H2,1-2H3,(H,30,36)
• InChIKey: OBVQCPFUQWHYJF-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 104.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.56
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzoate?

The IUPAC name of methyl 4-[[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzoate (CID 134501521) is methyl 4-[[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzoate.

What is the SMILES notation for methyl 4-[[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzoate?

The canonical SMILES for methyl 4-[[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2N=C(c3ccc(NC(=O)N4Cc5ccncc5C4)cc3)C(C)CC2=O)cc1.

What is the InChIKey of methyl 4-[[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzoate?

The InChIKey is OBVQCPFUQWHYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O4/c1-18-13-25(34)33(15-19-3-5-21(6-4-19)27(35)37-2)31-26(18)20-7-9-24(10-8-20)30-28(36)32-16-22-11-12-29-14-23(22)17-32/h3-12,14,18H,13,15-17H2,1-2H3,(H,30,36).

What are the key properties of methyl 4-[[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzoate?

methyl 4-[[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzoate has a molecular weight of 497.56 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzoate is sourced from PubChem (CID 134501521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).