(3R)-3-[4-[4-[[4-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-5-methyl-1,4-diazepan-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione

C45H53N7O4 — CID 172630360

About (3R)-3-[4-[4-[[4-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-5-methyl-1,4-diazepan-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione

(3R)-3-[4-[4-[[4-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-5-methyl-1,4-diazepan-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 172630360) has the molecular formula C45H53N7O4 and a molecular weight of 755.96 g/mol. Its IUPAC name is (3R)-3-[4-[4-[[4-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-5-methyl-1,4-diazepan-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3R)-3-[4-[4-[[4-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-5-methyl-1,4-diazepan-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione
• PubChem CID: 172630360
• Molecular Formula: C45H53N7O4
• Molecular Weight: 755.96 g/mol
• Exact Mass: 755.42
• IUPAC Name: (3R)-3-[4-[4-[[4-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-5-methyl-1,4-diazepan-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione
• SMILES: CC1CCN(CC2CCN(c3ccc([C@H]4CCC(=O)NC4=O)cc3)CC2)CCN1C(=O)C1(c2ccccc2)CCN(c2cnnc(-c3ccccc3O)c2)CC1
• InChI: InChI=1S/C45H53N7O4/c1-32-17-22-49(31-33-18-23-50(24-19-33)36-13-11-34(12-14-36)38-15-16-42(54)47-43(38)55)27-28-52(32)44(56)45(35-7-3-2-4-8-35)20-25-51(26-21-45)37-29-40(48-46-30-37)39-9-5-6-10-41(39)53/h2-14,29-30,32-33,38,53H,15-28,31H2,1H3,(H,47,54,55)/t32?,38-/m1/s1
• InChIKey: YNCZLRWYHNBEPC-UXLMKOERSA-N
• XLogP: 5.75
• TPSA: 122.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.96
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[4-[[4-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-5-methyl-1,4-diazepan-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?

The IUPAC name of (3R)-3-[4-[4-[[4-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-5-methyl-1,4-diazepan-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione (CID 172630360) is (3R)-3-[4-[4-[[4-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-5-methyl-1,4-diazepan-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione.

What is the SMILES notation for (3R)-3-[4-[4-[[4-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-5-methyl-1,4-diazepan-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?

The canonical SMILES for (3R)-3-[4-[4-[[4-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-5-methyl-1,4-diazepan-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione is CC1CCN(CC2CCN(c3ccc([C@H]4CCC(=O)NC4=O)cc3)CC2)CCN1C(=O)C1(c2ccccc2)CCN(c2cnnc(-c3ccccc3O)c2)CC1.

What is the InChIKey of (3R)-3-[4-[4-[[4-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-5-methyl-1,4-diazepan-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?

The InChIKey is YNCZLRWYHNBEPC-UXLMKOERSA-N. The full InChI is InChI=1S/C45H53N7O4/c1-32-17-22-49(31-33-18-23-50(24-19-33)36-13-11-34(12-14-36)38-15-16-42(54)47-43(38)55)27-28-52(32)44(56)45(35-7-3-2-4-8-35)20-25-51(26-21-45)37-29-40(48-46-30-37)39-9-5-6-10-41(39)53/h2-14,29-30,32-33,38,53H,15-28,31H2,1H3,(H,47,54,55)/t32?,38-/m1/s1.

What are the key properties of (3R)-3-[4-[4-[[4-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-5-methyl-1,4-diazepan-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?

(3R)-3-[4-[4-[[4-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-5-methyl-1,4-diazepan-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 755.96 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-[4-[[4-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-5-methyl-1,4-diazepan-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 172630360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).