tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;3-(chloromethyl)-7-ethyl-5H-quinolin-6-one;5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide;methyl 5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxylate;methyl 5-piperazin-1-ylpyridine-2-carboxylate

C84H101ClN16O12 — CID 160840793

About tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;3-(chloromethyl)-7-ethyl-5H-quinolin-6-one;5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide;methyl 5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxylate;methyl 5-piperazin-1-ylpyridine-2-carboxylate

tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;3-(chloromethyl)-7-ethyl-5H-quinolin-6-one;5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide;methyl 5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxylate;methyl 5-piperazin-1-ylpyridine-2-carboxylate (PubChem CID 160840793) has the molecular formula C84H101ClN16O12 and a molecular weight of 1562.28 g/mol. Its IUPAC name is tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;3-(chloromethyl)-7-ethyl-5H-quinolin-6-one;5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide;methyl 5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxylate;methyl 5-piperazin-1-ylpyridine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;3-(chloromethyl)-7-ethyl-5H-quinolin-6-one;5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide;methyl 5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxylate;methyl 5-piperazin-1-ylpyridine-2-carboxylate
• PubChem CID: 160840793
• Molecular Formula: C84H101ClN16O12
• Molecular Weight: 1562.28 g/mol
• Exact Mass: 1560.75
• IUPAC Name: tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;3-(chloromethyl)-7-ethyl-5H-quinolin-6-one;5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide;methyl 5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxylate;methyl 5-piperazin-1-ylpyridine-2-carboxylate
• SMILES: CCC1=Cc2ncc(CCl)cc2CC1=O.CCC1=Cc2ncc(CN3CCN(c4ccc(C(=O)OC)nc4)CC3)cc2CC1=O.CCC1=Cc2ncc(CN3CCN(c4ccc(C(N)=O)nc4)CC3)cc2CC1=O.COC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cn1.COC(=O)c1ccc(N2CCNCC2)cn1
• InChI: InChI=1S/C23H26N4O3.C22H25N5O2.C16H23N3O4.C12H12ClNO.C11H15N3O2/c1-3-17-11-21-18(12-22(17)28)10-16(13-24-21)15-26-6-8-27(9-7-26)19-4-5-20(25-14-19)23(29)30-2;1-2-16-10-20-17(11-21(16)28)9-15(12-24-20)14-26-5-7-27(8-6-26)18-3-4-19(22(23)29)25-13-18;1-16(2,3)23-15(21)19-9-7-18(8-10-19)12-5-6-13(17-11-12)14(20)22-4;1-2-9-4-11-10(5-12(9)15)3-8(6-13)7-14-11;1-16-11(15)10-3-2-9(8-13-10)14-6-4-12-5-7-14/h4-5,10-11,13-14H,3,6-9,12,15H2,1-2H3;3-4,9-10,12-13H,2,5-8,11,14H2,1H3,(H2,23,29);5-6,11H,7-10H2,1-4H3;3-4,7H,2,5-6H2,1H3;2-3,8,12H,4-7H2,1H3
• InChIKey: SHZPSPLDQREHDQ-UHFFFAOYSA-N
• XLogP: 9.26
• TPSA: 324.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1562.28
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;3-(chloromethyl)-7-ethyl-5H-quinolin-6-one;5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide;methyl 5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxylate;methyl 5-piperazin-1-ylpyridine-2-carboxylate?

The IUPAC name of tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;3-(chloromethyl)-7-ethyl-5H-quinolin-6-one;5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide;methyl 5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxylate;methyl 5-piperazin-1-ylpyridine-2-carboxylate (CID 160840793) is tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;3-(chloromethyl)-7-ethyl-5H-quinolin-6-one;5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide;methyl 5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxylate;methyl 5-piperazin-1-ylpyridine-2-carboxylate.

What is the SMILES notation for tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;3-(chloromethyl)-7-ethyl-5H-quinolin-6-one;5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide;methyl 5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxylate;methyl 5-piperazin-1-ylpyridine-2-carboxylate?

The canonical SMILES for tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;3-(chloromethyl)-7-ethyl-5H-quinolin-6-one;5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide;methyl 5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxylate;methyl 5-piperazin-1-ylpyridine-2-carboxylate is CCC1=Cc2ncc(CCl)cc2CC1=O.CCC1=Cc2ncc(CN3CCN(c4ccc(C(=O)OC)nc4)CC3)cc2CC1=O.CCC1=Cc2ncc(CN3CCN(c4ccc(C(N)=O)nc4)CC3)cc2CC1=O.COC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cn1.COC(=O)c1ccc(N2CCNCC2)cn1.

What is the InChIKey of tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;3-(chloromethyl)-7-ethyl-5H-quinolin-6-one;5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide;methyl 5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxylate;methyl 5-piperazin-1-ylpyridine-2-carboxylate?

The InChIKey is SHZPSPLDQREHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3.C22H25N5O2.C16H23N3O4.C12H12ClNO.C11H15N3O2/c1-3-17-11-21-18(12-22(17)28)10-16(13-24-21)15-26-6-8-27(9-7-26)19-4-5-20(25-14-19)23(29)30-2;1-2-16-10-20-17(11-21(16)28)9-15(12-24-20)14-26-5-7-27(8-6-26)18-3-4-19(22(23)29)25-13-18;1-16(2,3)23-15(21)19-9-7-18(8-10-19)12-5-6-13(17-11-12)14(20)22-4;1-2-9-4-11-10(5-12(9)15)3-8(6-13)7-14-11;1-16-11(15)10-3-2-9(8-13-10)14-6-4-12-5-7-14/h4-5,10-11,13-14H,3,6-9,12,15H2,1-2H3;3-4,9-10,12-13H,2,5-8,11,14H2,1H3,(H2,23,29);5-6,11H,7-10H2,1-4H3;3-4,7H,2,5-6H2,1H3;2-3,8,12H,4-7H2,1H3.

What are the key properties of tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;3-(chloromethyl)-7-ethyl-5H-quinolin-6-one;5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide;methyl 5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxylate;methyl 5-piperazin-1-ylpyridine-2-carboxylate?

tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;3-(chloromethyl)-7-ethyl-5H-quinolin-6-one;5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide;methyl 5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxylate;methyl 5-piperazin-1-ylpyridine-2-carboxylate has a molecular weight of 1562.28 g/mol, XLogP of 9.26, 16 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;3-(chloromethyl)-7-ethyl-5H-quinolin-6-one;5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide;methyl 5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxylate;methyl 5-piperazin-1-ylpyridine-2-carboxylate is sourced from PubChem (CID 160840793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).