3-[4-[4-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C35H40BrN9O5 — CID 170979898

About 3-[4-[4-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[4-[4-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 170979898) has the molecular formula C35H40BrN9O5 and a molecular weight of 746.67 g/mol. Its IUPAC name is 3-[4-[4-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 170979898
• Molecular Formula: C35H40BrN9O5
• Molecular Weight: 746.67 g/mol
• Exact Mass: 745.23
• IUPAC Name: 3-[4-[4-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: CN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccc(C(=O)N3CCN(c4cccc5c4n(C)c(=O)n5C4CCC(=O)NC4=O)CC3)cc2)C1
• InChI: InChI=1S/C35H40BrN9O5/c1-40-19-23(17-24(20-40)38-25-18-37-42(3)34(49)30(25)36)21-7-9-22(10-8-21)33(48)44-15-13-43(14-16-44)26-5-4-6-27-31(26)41(2)35(50)45(27)28-11-12-29(46)39-32(28)47/h4-10,18,23-24,28,38H,11-17,19-20H2,1-3H3,(H,39,46,47)/t23-,24+,28?/m0/s1
• InChIKey: LVYZMRBDADYTDA-BIUYVPHKSA-N
• XLogP: 2.04
• TPSA: 146.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.67
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	2
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-[4-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 170979898) is 3-[4-[4-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[4-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[4-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is CN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccc(C(=O)N3CCN(c4cccc5c4n(C)c(=O)n5C4CCC(=O)NC4=O)CC3)cc2)C1.

What is the InChIKey of 3-[4-[4-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is LVYZMRBDADYTDA-BIUYVPHKSA-N. The full InChI is InChI=1S/C35H40BrN9O5/c1-40-19-23(17-24(20-40)38-25-18-37-42(3)34(49)30(25)36)21-7-9-22(10-8-21)33(48)44-15-13-43(14-16-44)26-5-4-6-27-31(26)41(2)35(50)45(27)28-11-12-29(46)39-32(28)47/h4-10,18,23-24,28,38H,11-17,19-20H2,1-3H3,(H,39,46,47)/t23-,24+,28?/m0/s1.

What are the key properties of 3-[4-[4-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[4-[4-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 746.67 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 170979898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).