(3R)-3-[4-[4-[4-[4-[1-[6-(2-hydroxyphenyl)-1,2-dihydropyridazin-2-ium-4-yl]-4-phenylpiperidine-4-carbonyl]piperazin-1-yl]butanoyl]piperazin-1-yl]phenyl]piperidine-2,6-dione

C45H55N8O5+ — CID 172630152

About (3R)-3-[4-[4-[4-[4-[1-[6-(2-hydroxyphenyl)-1,2-dihydropyridazin-2-ium-4-yl]-4-phenylpiperidine-4-carbonyl]piperazin-1-yl]butanoyl]piperazin-1-yl]phenyl]piperidine-2,6-dione

(3R)-3-[4-[4-[4-[4-[1-[6-(2-hydroxyphenyl)-1,2-dihydropyridazin-2-ium-4-yl]-4-phenylpiperidine-4-carbonyl]piperazin-1-yl]butanoyl]piperazin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 172630152) has the molecular formula C45H55N8O5+ and a molecular weight of 787.99 g/mol. Its IUPAC name is (3R)-3-[4-[4-[4-[4-[1-[6-(2-hydroxyphenyl)-1,2-dihydropyridazin-2-ium-4-yl]-4-phenylpiperidine-4-carbonyl]piperazin-1-yl]butanoyl]piperazin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3R)-3-[4-[4-[4-[4-[1-[6-(2-hydroxyphenyl)-1,2-dihydropyridazin-2-ium-4-yl]-4-phenylpiperidine-4-carbonyl]piperazin-1-yl]butanoyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
• PubChem CID: 172630152
• Molecular Formula: C45H55N8O5+
• Molecular Weight: 787.99 g/mol
• Exact Mass: 787.43
• IUPAC Name: (3R)-3-[4-[4-[4-[4-[1-[6-(2-hydroxyphenyl)-1,2-dihydropyridazin-2-ium-4-yl]-4-phenylpiperidine-4-carbonyl]piperazin-1-yl]butanoyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
• SMILES: O=C1CC[C@H](c2ccc(N3CCN(C(=O)CCCN4CCN(C(=O)C5(c6ccccc6)CCN(C6=C[NH2+]NC(c7ccccc7O)=C6)CC5)CC4)CC3)cc2)C(=O)N1
• InChI: InChI=1S/C45H54N8O5/c54-40-10-5-4-9-38(40)39-31-36(32-46-48-39)50-21-18-45(19-22-50,34-7-2-1-3-8-34)44(58)53-25-23-49(24-26-53)20-6-11-42(56)52-29-27-51(28-30-52)35-14-12-33(13-15-35)37-16-17-41(55)47-43(37)57/h1-5,7-10,12-15,31-32,37,46,48,54H,6,11,16-30H2,(H,47,55,57)/p+1/t37-/m1/s1
• InChIKey: YQNMMPGDIFXLEC-DIPNUNPCSA-O
• XLogP: 2.48
• TPSA: 145.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	787.99
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[4-[4-[4-[1-[6-(2-hydroxyphenyl)-1,2-dihydropyridazin-2-ium-4-yl]-4-phenylpiperidine-4-carbonyl]piperazin-1-yl]butanoyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?

The IUPAC name of (3R)-3-[4-[4-[4-[4-[1-[6-(2-hydroxyphenyl)-1,2-dihydropyridazin-2-ium-4-yl]-4-phenylpiperidine-4-carbonyl]piperazin-1-yl]butanoyl]piperazin-1-yl]phenyl]piperidine-2,6-dione (CID 172630152) is (3R)-3-[4-[4-[4-[4-[1-[6-(2-hydroxyphenyl)-1,2-dihydropyridazin-2-ium-4-yl]-4-phenylpiperidine-4-carbonyl]piperazin-1-yl]butanoyl]piperazin-1-yl]phenyl]piperidine-2,6-dione.

What is the SMILES notation for (3R)-3-[4-[4-[4-[4-[1-[6-(2-hydroxyphenyl)-1,2-dihydropyridazin-2-ium-4-yl]-4-phenylpiperidine-4-carbonyl]piperazin-1-yl]butanoyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?

The canonical SMILES for (3R)-3-[4-[4-[4-[4-[1-[6-(2-hydroxyphenyl)-1,2-dihydropyridazin-2-ium-4-yl]-4-phenylpiperidine-4-carbonyl]piperazin-1-yl]butanoyl]piperazin-1-yl]phenyl]piperidine-2,6-dione is O=C1CC[C@H](c2ccc(N3CCN(C(=O)CCCN4CCN(C(=O)C5(c6ccccc6)CCN(C6=C[NH2+]NC(c7ccccc7O)=C6)CC5)CC4)CC3)cc2)C(=O)N1.

What is the InChIKey of (3R)-3-[4-[4-[4-[4-[1-[6-(2-hydroxyphenyl)-1,2-dihydropyridazin-2-ium-4-yl]-4-phenylpiperidine-4-carbonyl]piperazin-1-yl]butanoyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?

The InChIKey is YQNMMPGDIFXLEC-DIPNUNPCSA-O. The full InChI is InChI=1S/C45H54N8O5/c54-40-10-5-4-9-38(40)39-31-36(32-46-48-39)50-21-18-45(19-22-50,34-7-2-1-3-8-34)44(58)53-25-23-49(24-26-53)20-6-11-42(56)52-29-27-51(28-30-52)35-14-12-33(13-15-35)37-16-17-41(55)47-43(37)57/h1-5,7-10,12-15,31-32,37,46,48,54H,6,11,16-30H2,(H,47,55,57)/p+1/t37-/m1/s1.

What are the key properties of (3R)-3-[4-[4-[4-[4-[1-[6-(2-hydroxyphenyl)-1,2-dihydropyridazin-2-ium-4-yl]-4-phenylpiperidine-4-carbonyl]piperazin-1-yl]butanoyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?

(3R)-3-[4-[4-[4-[4-[1-[6-(2-hydroxyphenyl)-1,2-dihydropyridazin-2-ium-4-yl]-4-phenylpiperidine-4-carbonyl]piperazin-1-yl]butanoyl]piperazin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 787.99 g/mol, XLogP of 2.48, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-[4-[4-[4-[1-[6-(2-hydroxyphenyl)-1,2-dihydropyridazin-2-ium-4-yl]-4-phenylpiperidine-4-carbonyl]piperazin-1-yl]butanoyl]piperazin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 172630152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).