methyl 4-[[(1R)-2-[4-(2-chloro-6-methylpyridine-4-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate

C29H32ClN3O5 — CID 98219294

About methyl 4-[[(1R)-2-[4-(2-chloro-6-methylpyridine-4-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate

methyl 4-[[(1R)-2-[4-(2-chloro-6-methylpyridine-4-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate (PubChem CID 98219294) has the molecular formula C29H32ClN3O5 and a molecular weight of 538.04 g/mol. Its IUPAC name is methyl 4-[[(1R)-2-[4-(2-chloro-6-methylpyridine-4-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(1R)-2-[4-(2-chloro-6-methylpyridine-4-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
• PubChem CID: 98219294
• Molecular Formula: C29H32ClN3O5
• Molecular Weight: 538.04 g/mol
• Exact Mass: 537.20
• IUPAC Name: methyl 4-[[(1R)-2-[4-(2-chloro-6-methylpyridine-4-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
• SMILES: COC(=O)c1ccc(CO[C@@H](CN2CCN(C(=O)c3cc(C)nc(Cl)c3)CC2)c2cccc(OC)c2)cc1
• InChI: InChI=1S/C29H32ClN3O5/c1-20-15-24(17-27(30)31-20)28(34)33-13-11-32(12-14-33)18-26(23-5-4-6-25(16-23)36-2)38-19-21-7-9-22(10-8-21)29(35)37-3/h4-10,15-17,26H,11-14,18-19H2,1-3H3/t26-/m0/s1
• InChIKey: KDIDDHPKBBFFMJ-SANMLTNESA-N
• XLogP: 4.55
• TPSA: 81.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.04
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1R)-2-[4-(2-chloro-6-methylpyridine-4-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate?

The IUPAC name of methyl 4-[[(1R)-2-[4-(2-chloro-6-methylpyridine-4-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate (CID 98219294) is methyl 4-[[(1R)-2-[4-(2-chloro-6-methylpyridine-4-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate.

What is the SMILES notation for methyl 4-[[(1R)-2-[4-(2-chloro-6-methylpyridine-4-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate?

The canonical SMILES for methyl 4-[[(1R)-2-[4-(2-chloro-6-methylpyridine-4-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate is COC(=O)c1ccc(CO[C@@H](CN2CCN(C(=O)c3cc(C)nc(Cl)c3)CC2)c2cccc(OC)c2)cc1.

What is the InChIKey of methyl 4-[[(1R)-2-[4-(2-chloro-6-methylpyridine-4-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate?

The InChIKey is KDIDDHPKBBFFMJ-SANMLTNESA-N. The full InChI is InChI=1S/C29H32ClN3O5/c1-20-15-24(17-27(30)31-20)28(34)33-13-11-32(12-14-33)18-26(23-5-4-6-25(16-23)36-2)38-19-21-7-9-22(10-8-21)29(35)37-3/h4-10,15-17,26H,11-14,18-19H2,1-3H3/t26-/m0/s1.

What are the key properties of methyl 4-[[(1R)-2-[4-(2-chloro-6-methylpyridine-4-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate?

methyl 4-[[(1R)-2-[4-(2-chloro-6-methylpyridine-4-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate has a molecular weight of 538.04 g/mol, XLogP of 4.55, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(1R)-2-[4-(2-chloro-6-methylpyridine-4-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate is sourced from PubChem (CID 98219294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).