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

C51H66Cl2N10O5 — CID 159194621

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

5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carbohydrazide;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate (PubChem CID 159194621) has the molecular formula C51H66Cl2N10O5 and a molecular weight of 970.06 g/mol. Its IUPAC name is 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carbohydrazide;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate.

Molecular Properties

• Compound Name: 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carbohydrazide;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate
• PubChem CID: 159194621
• Molecular Formula: C51H66Cl2N10O5
• Molecular Weight: 970.06 g/mol
• Exact Mass: 968.46
• IUPAC Name: 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carbohydrazide;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)NN)nc2C)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.C25H33ClN6O2/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;1-3-20-16-31(23-9-8-22(24(33)29-27)28-17(23)2)14-15-32(20)21-10-12-30(13-11-21)25(34)18-4-6-19(26)7-5-18/h5-10,21-22H,4,11-17H2,1-3H3;4-9,20-21H,3,10-16,27H2,1-2H3,(H,29,33)/t21-;20-/m00/s1
• InChIKey: KOMWKNFOHWHMNQ-UQMKSMMSSA-N
• XLogP: 6.89
• TPSA: 160.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.06
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carbohydrazide;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate (CID 159194621) is 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carbohydrazide;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate.

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

The canonical SMILES for 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carbohydrazide;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)NN)nc2C)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 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carbohydrazide;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate?

The InChIKey is KOMWKNFOHWHMNQ-UQMKSMMSSA-N. The full InChI is InChI=1S/C26H33ClN4O3.C25H33ClN6O2/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;1-3-20-16-31(23-9-8-22(24(33)29-27)28-17(23)2)14-15-32(20)21-10-12-30(13-11-21)25(34)18-4-6-19(26)7-5-18/h5-10,21-22H,4,11-17H2,1-3H3;4-9,20-21H,3,10-16,27H2,1-2H3,(H,29,33)/t21-;20-/m00/s1.

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

5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carbohydrazide;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate has a molecular weight of 970.06 g/mol, XLogP of 6.89, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carbohydrazide;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate is sourced from PubChem (CID 159194621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).