1-[6-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione

C27H28N8O4 — CID 172610774

About 1-[6-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione

1-[6-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione (PubChem CID 172610774) has the molecular formula C27H28N8O4 and a molecular weight of 528.57 g/mol. Its IUPAC name is 1-[6-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[6-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 172610774
• Molecular Formula: C27H28N8O4
• Molecular Weight: 528.57 g/mol
• Exact Mass: 528.22
• IUPAC Name: 1-[6-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
• SMILES: Nc1nnc(-c2ccccc2O)cc1N1CCN(Cc2ccc3c(c2)CN(N2CCC(=O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C27H28N8O4/c28-25-22(14-21(30-31-25)20-3-1-2-4-23(20)36)33-11-9-32(10-12-33)15-17-5-6-19-18(13-17)16-35(26(19)38)34-8-7-24(37)29-27(34)39/h1-6,13-14,36H,7-12,15-16H2,(H2,28,31)(H,29,37,39)
• InChIKey: HOWVBBHTTVRHLQ-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 148.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.57
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[6-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione (CID 172610774) is 1-[6-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[6-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[6-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione is Nc1nnc(-c2ccccc2O)cc1N1CCN(Cc2ccc3c(c2)CN(N2CCC(=O)NC2=O)C3=O)CC1.

What is the InChIKey of 1-[6-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione?

The InChIKey is HOWVBBHTTVRHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O4/c28-25-22(14-21(30-31-25)20-3-1-2-4-23(20)36)33-11-9-32(10-12-33)15-17-5-6-19-18(13-17)16-35(26(19)38)34-8-7-24(37)29-27(34)39/h1-6,13-14,36H,7-12,15-16H2,(H2,28,31)(H,29,37,39).

What are the key properties of 1-[6-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione?

1-[6-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione has a molecular weight of 528.57 g/mol, XLogP of 1.57, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 172610774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).