2-methylpropyl 6-[4-[(2R)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxy-3-(4-hydroxy-3,5-dimethylphenyl)propanoyl]piperazin-1-yl]pyridine-3-carboxylate

C41H54N6O7 — CID 89227112

About 2-methylpropyl 6-[4-[(2R)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxy-3-(4-hydroxy-3,5-dimethylphenyl)propanoyl]piperazin-1-yl]pyridine-3-carboxylate

2-methylpropyl 6-[4-[(2R)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxy-3-(4-hydroxy-3,5-dimethylphenyl)propanoyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 89227112) has the molecular formula C41H54N6O7 and a molecular weight of 742.92 g/mol. Its IUPAC name is 2-methylpropyl 6-[4-[(2R)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxy-3-(4-hydroxy-3,5-dimethylphenyl)propanoyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 6-[4-[(2R)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxy-3-(4-hydroxy-3,5-dimethylphenyl)propanoyl]piperazin-1-yl]pyridine-3-carboxylate
• PubChem CID: 89227112
• Molecular Formula: C41H54N6O7
• Molecular Weight: 742.92 g/mol
• Exact Mass: 742.41
• IUPAC Name: 2-methylpropyl 6-[4-[(2R)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxy-3-(4-hydroxy-3,5-dimethylphenyl)propanoyl]piperazin-1-yl]pyridine-3-carboxylate
• SMILES: CNc1ccccc1CCN(C=O)C1CCN(C(=O)O[C@H](Cc2cc(C)c(O)c(C)c2)C(=O)N2CCN(c3ccc(C(=O)OCC(C)C)cn3)CC2)CC1
• InChI: InChI=1S/C41H54N6O7/c1-28(2)26-53-40(51)33-10-11-37(43-25-33)44-18-20-45(21-19-44)39(50)36(24-31-22-29(3)38(49)30(4)23-31)54-41(52)46-16-13-34(14-17-46)47(27-48)15-12-32-8-6-7-9-35(32)42-5/h6-11,22-23,25,27-28,34,36,42,49H,12-21,24,26H2,1-5H3/t36-/m1/s1
• InChIKey: XESHWDFGKYIKHQ-PSXMRANNSA-N
• XLogP: 4.82
• TPSA: 144.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	742.92
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 6-[4-[(2R)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxy-3-(4-hydroxy-3,5-dimethylphenyl)propanoyl]piperazin-1-yl]pyridine-3-carboxylate?

The IUPAC name of 2-methylpropyl 6-[4-[(2R)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxy-3-(4-hydroxy-3,5-dimethylphenyl)propanoyl]piperazin-1-yl]pyridine-3-carboxylate (CID 89227112) is 2-methylpropyl 6-[4-[(2R)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxy-3-(4-hydroxy-3,5-dimethylphenyl)propanoyl]piperazin-1-yl]pyridine-3-carboxylate.

What is the SMILES notation for 2-methylpropyl 6-[4-[(2R)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxy-3-(4-hydroxy-3,5-dimethylphenyl)propanoyl]piperazin-1-yl]pyridine-3-carboxylate?

The canonical SMILES for 2-methylpropyl 6-[4-[(2R)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxy-3-(4-hydroxy-3,5-dimethylphenyl)propanoyl]piperazin-1-yl]pyridine-3-carboxylate is CNc1ccccc1CCN(C=O)C1CCN(C(=O)O[C@H](Cc2cc(C)c(O)c(C)c2)C(=O)N2CCN(c3ccc(C(=O)OCC(C)C)cn3)CC2)CC1.

What is the InChIKey of 2-methylpropyl 6-[4-[(2R)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxy-3-(4-hydroxy-3,5-dimethylphenyl)propanoyl]piperazin-1-yl]pyridine-3-carboxylate?

The InChIKey is XESHWDFGKYIKHQ-PSXMRANNSA-N. The full InChI is InChI=1S/C41H54N6O7/c1-28(2)26-53-40(51)33-10-11-37(43-25-33)44-18-20-45(21-19-44)39(50)36(24-31-22-29(3)38(49)30(4)23-31)54-41(52)46-16-13-34(14-17-46)47(27-48)15-12-32-8-6-7-9-35(32)42-5/h6-11,22-23,25,27-28,34,36,42,49H,12-21,24,26H2,1-5H3/t36-/m1/s1.

What are the key properties of 2-methylpropyl 6-[4-[(2R)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxy-3-(4-hydroxy-3,5-dimethylphenyl)propanoyl]piperazin-1-yl]pyridine-3-carboxylate?

2-methylpropyl 6-[4-[(2R)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxy-3-(4-hydroxy-3,5-dimethylphenyl)propanoyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 742.92 g/mol, XLogP of 4.82, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 6-[4-[(2R)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxy-3-(4-hydroxy-3,5-dimethylphenyl)propanoyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 89227112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).