methyl 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;hydrochloride

C42H59Cl2N7O5 — CID 157198561

About methyl 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;hydrochloride

methyl 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;hydrochloride (PubChem CID 157198561) has the molecular formula C42H59Cl2N7O5 and a molecular weight of 812.88 g/mol. Its IUPAC name is methyl 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: methyl 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;hydrochloride
• PubChem CID: 157198561
• Molecular Formula: C42H59Cl2N7O5
• Molecular Weight: 812.88 g/mol
• Exact Mass: 811.40
• IUPAC Name: methyl 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;hydrochloride
• SMILES: CC[C@H]1CN(c2ccc(C(=O)OC)nc2C)[C@H](C)CN1.CC[C@H]1CN(c2ccc(C(=O)OC)nc2C)[C@H](C)CN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1.Cl
• InChI: InChI=1S/C27H35ClN4O3.C15H23N3O2.ClH/c1-5-22-17-31(25-11-10-24(27(34)35-4)29-19(25)3)18(2)16-32(22)23-12-14-30(15-13-23)26(33)20-6-8-21(28)9-7-20;1-5-12-9-18(10(2)8-16-12)14-7-6-13(15(19)20-4)17-11(14)3;/h6-11,18,22-23H,5,12-17H2,1-4H3;6-7,10,12,16H,5,8-9H2,1-4H3;1H/t18-,22+;10-,12+;/m11./s1
• InChIKey: OJZCEERMXRTBOB-MGSXPVQASA-N
• XLogP: 6.60
• TPSA: 120.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.88
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;hydrochloride?

The IUPAC name of methyl 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;hydrochloride (CID 157198561) is methyl 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;hydrochloride.

What is the SMILES notation for methyl 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;hydrochloride?

The canonical SMILES for methyl 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;hydrochloride is CC[C@H]1CN(c2ccc(C(=O)OC)nc2C)[C@H](C)CN1.CC[C@H]1CN(c2ccc(C(=O)OC)nc2C)[C@H](C)CN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1.Cl.

What is the InChIKey of methyl 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;hydrochloride?

The InChIKey is OJZCEERMXRTBOB-MGSXPVQASA-N. The full InChI is InChI=1S/C27H35ClN4O3.C15H23N3O2.ClH/c1-5-22-17-31(25-11-10-24(27(34)35-4)29-19(25)3)18(2)16-32(22)23-12-14-30(15-13-23)26(33)20-6-8-21(28)9-7-20;1-5-12-9-18(10(2)8-16-12)14-7-6-13(15(19)20-4)17-11(14)3;/h6-11,18,22-23H,5,12-17H2,1-4H3;6-7,10,12,16H,5,8-9H2,1-4H3;1H/t18-,22+;10-,12+;/m11./s1.

What are the key properties of methyl 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;hydrochloride?

methyl 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;hydrochloride has a molecular weight of 812.88 g/mol, XLogP of 6.60, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;hydrochloride is sourced from PubChem (CID 157198561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).