methyl 6-bromo-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-2-carboxylate;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate

C51H63BrCl2N8O6 — CID 158954901

About methyl 6-bromo-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-2-carboxylate;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate

methyl 6-bromo-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-2-carboxylate;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate (PubChem CID 158954901) has the molecular formula C51H63BrCl2N8O6 and a molecular weight of 1034.92 g/mol. Its IUPAC name is methyl 6-bromo-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-2-carboxylate;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-bromo-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-2-carboxylate;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate
• PubChem CID: 158954901
• Molecular Formula: C51H63BrCl2N8O6
• Molecular Weight: 1034.92 g/mol
• Exact Mass: 1032.34
• IUPAC Name: methyl 6-bromo-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-2-carboxylate;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate
• SMILES: CC[C@H]1CN(c2ccc(C(=O)OC)nc2Br)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1.CC[C@H]1CN(c2ccc(C(=O)OC)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C26H33ClN4O3.C25H30BrClN4O3/c1-4-21-17-30(24-10-9-23(26(33)34-3)28-18(24)2)15-16-31(21)22-11-13-29(14-12-22)25(32)19-5-7-20(27)8-6-19;1-3-19-16-30(22-9-8-21(25(33)34-2)28-23(22)26)14-15-31(19)20-10-12-29(13-11-20)24(32)17-4-6-18(27)7-5-17/h5-10,21-22H,4,11-17H2,1-3H3;4-9,19-20H,3,10-16H2,1-2H3/t21-;19-/m00/s1
• InChIKey: JLWOMGDEQBNDNJ-UKXIYRFWSA-N
• XLogP: 8.52
• TPSA: 131.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1034.92
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-2-carboxylate;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate?

The IUPAC name of methyl 6-bromo-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-2-carboxylate;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate (CID 158954901) is methyl 6-bromo-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-2-carboxylate;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate.

What is the SMILES notation for methyl 6-bromo-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-2-carboxylate;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate?

The canonical SMILES for methyl 6-bromo-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-2-carboxylate;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate is CC[C@H]1CN(c2ccc(C(=O)OC)nc2Br)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1.CC[C@H]1CN(c2ccc(C(=O)OC)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1.

What is the InChIKey of methyl 6-bromo-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-2-carboxylate;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate?

The InChIKey is JLWOMGDEQBNDNJ-UKXIYRFWSA-N. The full InChI is InChI=1S/C26H33ClN4O3.C25H30BrClN4O3/c1-4-21-17-30(24-10-9-23(26(33)34-3)28-18(24)2)15-16-31(21)22-11-13-29(14-12-22)25(32)19-5-7-20(27)8-6-19;1-3-19-16-30(22-9-8-21(25(33)34-2)28-23(22)26)14-15-31(19)20-10-12-29(13-11-20)24(32)17-4-6-18(27)7-5-17/h5-10,21-22H,4,11-17H2,1-3H3;4-9,19-20H,3,10-16H2,1-2H3/t21-;19-/m00/s1.

What are the key properties of methyl 6-bromo-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-2-carboxylate;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate?

methyl 6-bromo-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-2-carboxylate;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate has a molecular weight of 1034.92 g/mol, XLogP of 8.52, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-bromo-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-2-carboxylate;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate is sourced from PubChem (CID 158954901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).