1-(6-chloro-5-piperazin-1-yl-2-pyridinyl)propan-1-one;6-[[4-(2-chloro-6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-2-ethyl-4H-quinolin-3-one;methyl 6-chloro-5-fluoropyridine-2-carboxylate;methyl 6-chloro-5-piperazin-1-ylpyridine-2-carboxylate

C54H62Cl4FN11O7 — CID 158535075

About 1-(6-chloro-5-piperazin-1-yl-2-pyridinyl)propan-1-one;6-[[4-(2-chloro-6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-2-ethyl-4H-quinolin-3-one;methyl 6-chloro-5-fluoropyridine-2-carboxylate;methyl 6-chloro-5-piperazin-1-ylpyridine-2-carboxylate

1-(6-chloro-5-piperazin-1-yl-2-pyridinyl)propan-1-one;6-[[4-(2-chloro-6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-2-ethyl-4H-quinolin-3-one;methyl 6-chloro-5-fluoropyridine-2-carboxylate;methyl 6-chloro-5-piperazin-1-ylpyridine-2-carboxylate (PubChem CID 158535075) has the molecular formula C54H62Cl4FN11O7 and a molecular weight of 1137.97 g/mol. Its IUPAC name is 1-(6-chloro-5-piperazin-1-yl-2-pyridinyl)propan-1-one;6-[[4-(2-chloro-6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-2-ethyl-4H-quinolin-3-one;methyl 6-chloro-5-fluoropyridine-2-carboxylate;methyl 6-chloro-5-piperazin-1-ylpyridine-2-carboxylate.

Molecular Properties

• Compound Name: 1-(6-chloro-5-piperazin-1-yl-2-pyridinyl)propan-1-one;6-[[4-(2-chloro-6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-2-ethyl-4H-quinolin-3-one;methyl 6-chloro-5-fluoropyridine-2-carboxylate;methyl 6-chloro-5-piperazin-1-ylpyridine-2-carboxylate
• PubChem CID: 158535075
• Molecular Formula: C54H62Cl4FN11O7
• Molecular Weight: 1137.97 g/mol
• Exact Mass: 1135.36
• IUPAC Name: 1-(6-chloro-5-piperazin-1-yl-2-pyridinyl)propan-1-one;6-[[4-(2-chloro-6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-2-ethyl-4H-quinolin-3-one;methyl 6-chloro-5-fluoropyridine-2-carboxylate;methyl 6-chloro-5-piperazin-1-ylpyridine-2-carboxylate
• SMILES: CCC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)CC(=O)C(CC)=N4)CC2)c(Cl)n1.CCC(=O)c1ccc(N2CCNCC2)c(Cl)n1.COC(=O)c1ccc(F)c(Cl)n1.COC(=O)c1ccc(N2CCNCC2)c(Cl)n1
• InChI: InChI=1S/C24H27ClN4O2.C12H16ClN3O.C11H14ClN3O2.C7H5ClFNO2/c1-3-18-23(31)14-17-13-16(5-6-19(17)26-18)15-28-9-11-29(12-10-28)21-8-7-20(22(30)4-2)27-24(21)25;1-2-11(17)9-3-4-10(12(13)15-9)16-7-5-14-6-8-16;1-17-11(16)8-2-3-9(10(12)14-8)15-6-4-13-5-7-15;1-12-7(11)5-3-2-4(9)6(8)10-5/h5-8,13H,3-4,9-12,14-15H2,1-2H3;3-4,14H,2,5-8H2,1H3;2-3,13H,4-7H2,1H3;2-3H,1H3
• InChIKey: HNVOMZWOLOFPJW-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 204.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1137.97
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-5-piperazin-1-yl-2-pyridinyl)propan-1-one;6-[[4-(2-chloro-6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-2-ethyl-4H-quinolin-3-one;methyl 6-chloro-5-fluoropyridine-2-carboxylate;methyl 6-chloro-5-piperazin-1-ylpyridine-2-carboxylate?

The IUPAC name of 1-(6-chloro-5-piperazin-1-yl-2-pyridinyl)propan-1-one;6-[[4-(2-chloro-6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-2-ethyl-4H-quinolin-3-one;methyl 6-chloro-5-fluoropyridine-2-carboxylate;methyl 6-chloro-5-piperazin-1-ylpyridine-2-carboxylate (CID 158535075) is 1-(6-chloro-5-piperazin-1-yl-2-pyridinyl)propan-1-one;6-[[4-(2-chloro-6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-2-ethyl-4H-quinolin-3-one;methyl 6-chloro-5-fluoropyridine-2-carboxylate;methyl 6-chloro-5-piperazin-1-ylpyridine-2-carboxylate.

What is the SMILES notation for 1-(6-chloro-5-piperazin-1-yl-2-pyridinyl)propan-1-one;6-[[4-(2-chloro-6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-2-ethyl-4H-quinolin-3-one;methyl 6-chloro-5-fluoropyridine-2-carboxylate;methyl 6-chloro-5-piperazin-1-ylpyridine-2-carboxylate?

The canonical SMILES for 1-(6-chloro-5-piperazin-1-yl-2-pyridinyl)propan-1-one;6-[[4-(2-chloro-6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-2-ethyl-4H-quinolin-3-one;methyl 6-chloro-5-fluoropyridine-2-carboxylate;methyl 6-chloro-5-piperazin-1-ylpyridine-2-carboxylate is CCC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)CC(=O)C(CC)=N4)CC2)c(Cl)n1.CCC(=O)c1ccc(N2CCNCC2)c(Cl)n1.COC(=O)c1ccc(F)c(Cl)n1.COC(=O)c1ccc(N2CCNCC2)c(Cl)n1.

What is the InChIKey of 1-(6-chloro-5-piperazin-1-yl-2-pyridinyl)propan-1-one;6-[[4-(2-chloro-6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-2-ethyl-4H-quinolin-3-one;methyl 6-chloro-5-fluoropyridine-2-carboxylate;methyl 6-chloro-5-piperazin-1-ylpyridine-2-carboxylate?

The InChIKey is HNVOMZWOLOFPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O2.C12H16ClN3O.C11H14ClN3O2.C7H5ClFNO2/c1-3-18-23(31)14-17-13-16(5-6-19(17)26-18)15-28-9-11-29(12-10-28)21-8-7-20(22(30)4-2)27-24(21)25;1-2-11(17)9-3-4-10(12(13)15-9)16-7-5-14-6-8-16;1-17-11(16)8-2-3-9(10(12)14-8)15-6-4-13-5-7-15;1-12-7(11)5-3-2-4(9)6(8)10-5/h5-8,13H,3-4,9-12,14-15H2,1-2H3;3-4,14H,2,5-8H2,1H3;2-3,13H,4-7H2,1H3;2-3H,1H3.

What are the key properties of 1-(6-chloro-5-piperazin-1-yl-2-pyridinyl)propan-1-one;6-[[4-(2-chloro-6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-2-ethyl-4H-quinolin-3-one;methyl 6-chloro-5-fluoropyridine-2-carboxylate;methyl 6-chloro-5-piperazin-1-ylpyridine-2-carboxylate?

1-(6-chloro-5-piperazin-1-yl-2-pyridinyl)propan-1-one;6-[[4-(2-chloro-6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-2-ethyl-4H-quinolin-3-one;methyl 6-chloro-5-fluoropyridine-2-carboxylate;methyl 6-chloro-5-piperazin-1-ylpyridine-2-carboxylate has a molecular weight of 1137.97 g/mol, XLogP of 8.59, 12 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-chloro-5-piperazin-1-yl-2-pyridinyl)propan-1-one;6-[[4-(2-chloro-6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-2-ethyl-4H-quinolin-3-one;methyl 6-chloro-5-fluoropyridine-2-carboxylate;methyl 6-chloro-5-piperazin-1-ylpyridine-2-carboxylate is sourced from PubChem (CID 158535075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).