3-[4-[3-[(3R)-3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C35H39N9O4 — CID 155739979

About 3-[4-[3-[(3R)-3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[4-[3-[(3R)-3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 155739979) has the molecular formula C35H39N9O4 and a molecular weight of 649.76 g/mol. Its IUPAC name is 3-[4-[3-[(3R)-3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[3-[(3R)-3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 155739979
• Molecular Formula: C35H39N9O4
• Molecular Weight: 649.76 g/mol
• Exact Mass: 649.31
• IUPAC Name: 3-[4-[3-[(3R)-3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCN3CCC[C@@H](Cn4cc(-c5cc(-c6ccccc6O)nnc5N)cn4)C3)c21
• InChI: InChI=1S/C35H39N9O4/c1-41-32-23(8-4-11-28(32)44(35(41)48)29-13-14-31(46)38-34(29)47)9-6-16-42-15-5-7-22(19-42)20-43-21-24(18-37-43)26-17-27(39-40-33(26)36)25-10-2-3-12-30(25)45/h2-4,8,10-12,17-18,21-22,29,45H,5-7,9,13-16,19-20H2,1H3,(H2,36,40)(H,38,46,47)/t22-,29?/m1/s1
• InChIKey: RFNLKTLATWAHMP-DMDVIOLWSA-N
• XLogP: 3.27
• TPSA: 166.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.76
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[(3R)-3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[3-[(3R)-3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 155739979) is 3-[4-[3-[(3R)-3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[3-[(3R)-3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[3-[(3R)-3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCN3CCC[C@@H](Cn4cc(-c5cc(-c6ccccc6O)nnc5N)cn4)C3)c21.

What is the InChIKey of 3-[4-[3-[(3R)-3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is RFNLKTLATWAHMP-DMDVIOLWSA-N. The full InChI is InChI=1S/C35H39N9O4/c1-41-32-23(8-4-11-28(32)44(35(41)48)29-13-14-31(46)38-34(29)47)9-6-16-42-15-5-7-22(19-42)20-43-21-24(18-37-43)26-17-27(39-40-33(26)36)25-10-2-3-12-30(25)45/h2-4,8,10-12,17-18,21-22,29,45H,5-7,9,13-16,19-20H2,1H3,(H2,36,40)(H,38,46,47)/t22-,29?/m1/s1.

What are the key properties of 3-[4-[3-[(3R)-3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[4-[3-[(3R)-3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 649.76 g/mol, XLogP of 3.27, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[(3R)-3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 155739979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).