tert-butyl 4-[(Z)-5-methoxy-3-(6-methoxy-3-pyridinyl)-5-oxopent-3-enyl]piperidine-1-carboxylate;tert-butyl 4-[5-methoxy-3-(6-methoxy-3-pyridinyl)-5-oxopentyl]piperidine-1-carboxylate;5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoic acid;methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoate;methyl 3-(6-methoxy-3-pyridinyl)-5-piperidin-4-ylpentanoate;dihydrochloride

C116H166Cl2N16O23 — CID 162155721

About tert-butyl 4-[(Z)-5-methoxy-3-(6-methoxy-3-pyridinyl)-5-oxopent-3-enyl]piperidine-1-carboxylate;tert-butyl 4-[5-methoxy-3-(6-methoxy-3-pyridinyl)-5-oxopentyl]piperidine-1-carboxylate;5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoic acid;methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoate;methyl 3-(6-methoxy-3-pyridinyl)-5-piperidin-4-ylpentanoate;dihydrochloride

tert-butyl 4-[(Z)-5-methoxy-3-(6-methoxy-3-pyridinyl)-5-oxopent-3-enyl]piperidine-1-carboxylate;tert-butyl 4-[5-methoxy-3-(6-methoxy-3-pyridinyl)-5-oxopentyl]piperidine-1-carboxylate;5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoic acid;methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoate;methyl 3-(6-methoxy-3-pyridinyl)-5-piperidin-4-ylpentanoate;dihydrochloride (PubChem CID 162155721) has the molecular formula C116H166Cl2N16O23 and a molecular weight of 2223.60 g/mol. Its IUPAC name is tert-butyl 4-[(Z)-5-methoxy-3-(6-methoxy-3-pyridinyl)-5-oxopent-3-enyl]piperidine-1-carboxylate;tert-butyl 4-[5-methoxy-3-(6-methoxy-3-pyridinyl)-5-oxopentyl]piperidine-1-carboxylate;5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoic acid;methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoate;methyl 3-(6-methoxy-3-pyridinyl)-5-piperidin-4-ylpentanoate;dihydrochloride.

Molecular Properties

• Compound Name: tert-butyl 4-[(Z)-5-methoxy-3-(6-methoxy-3-pyridinyl)-5-oxopent-3-enyl]piperidine-1-carboxylate;tert-butyl 4-[5-methoxy-3-(6-methoxy-3-pyridinyl)-5-oxopentyl]piperidine-1-carboxylate;5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoic acid;methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoate;methyl 3-(6-methoxy-3-pyridinyl)-5-piperidin-4-ylpentanoate;dihydrochloride
• PubChem CID: 162155721
• Molecular Formula: C116H166Cl2N16O23
• Molecular Weight: 2223.60 g/mol
• Exact Mass: 2221.17
• IUPAC Name: tert-butyl 4-[(Z)-5-methoxy-3-(6-methoxy-3-pyridinyl)-5-oxopent-3-enyl]piperidine-1-carboxylate;tert-butyl 4-[5-methoxy-3-(6-methoxy-3-pyridinyl)-5-oxopentyl]piperidine-1-carboxylate;5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoic acid;methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoate;methyl 3-(6-methoxy-3-pyridinyl)-5-piperidin-4-ylpentanoate;dihydrochloride
• SMILES: COC(=O)/C=C(/CCC1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(OC)nc1.COC(=O)CC(CCC1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(OC)nc1.COC(=O)CC(CCC1CCN(C(=O)c2cccc(NC3=NCC(O)CN3)c2)CC1)c1ccc(OC)nc1.COC(=O)CC(CCC1CCNCC1)c1ccc(OC)nc1.COc1ccc(C(CCC2CCN(C(=O)c3cccc(NC4=NCC(O)CN4)c3)CC2)CC(=O)O)cn1.Cl.Cl
• InChI: InChI=1S/C28H37N5O5.C27H35N5O5.C22H34N2O5.C22H32N2O5.C17H26N2O3.2ClH/c1-37-25-9-8-22(16-29-25)20(15-26(35)38-2)7-6-19-10-12-33(13-11-19)27(36)21-4-3-5-23(14-21)32-28-30-17-24(34)18-31-28;1-37-24-8-7-21(15-28-24)19(14-25(34)35)6-5-18-9-11-32(12-10-18)26(36)20-3-2-4-22(13-20)31-27-29-16-23(33)17-30-27;2*1-22(2,3)29-21(26)24-12-10-16(11-13-24)6-7-17(14-20(25)28-5)18-8-9-19(27-4)23-15-18;1-21-16-6-5-15(12-19-16)14(11-17(20)22-2)4-3-13-7-9-18-10-8-13;;/h3-5,8-9,14,16,19-20,24,34H,6-7,10-13,15,17-18H2,1-2H3,(H2,30,31,32);2-4,7-8,13,15,18-19,23,33H,5-6,9-12,14,16-17H2,1H3,(H,34,35)(H2,29,30,31);8-9,15-17H,6-7,10-14H2,1-5H3;8-9,14-16H,6-7,10-13H2,1-5H3;5-6,12-14,18H,3-4,7-11H2,1-2H3;2*1H/b;;;17-14-
• InChIKey: VDCNLAQQXUFEPB-XHSBNVODSA-N
• XLogP: 17.11
• TPSA: 478.13 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 34
• Rotatable Bonds: 38
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2223.60
LogP ≤ 5	17.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(Z)-5-methoxy-3-(6-methoxy-3-pyridinyl)-5-oxopent-3-enyl]piperidine-1-carboxylate;tert-butyl 4-[5-methoxy-3-(6-methoxy-3-pyridinyl)-5-oxopentyl]piperidine-1-carboxylate;5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoic acid;methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoate;methyl 3-(6-methoxy-3-pyridinyl)-5-piperidin-4-ylpentanoate;dihydrochloride?

The IUPAC name of tert-butyl 4-[(Z)-5-methoxy-3-(6-methoxy-3-pyridinyl)-5-oxopent-3-enyl]piperidine-1-carboxylate;tert-butyl 4-[5-methoxy-3-(6-methoxy-3-pyridinyl)-5-oxopentyl]piperidine-1-carboxylate;5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoic acid;methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoate;methyl 3-(6-methoxy-3-pyridinyl)-5-piperidin-4-ylpentanoate;dihydrochloride (CID 162155721) is tert-butyl 4-[(Z)-5-methoxy-3-(6-methoxy-3-pyridinyl)-5-oxopent-3-enyl]piperidine-1-carboxylate;tert-butyl 4-[5-methoxy-3-(6-methoxy-3-pyridinyl)-5-oxopentyl]piperidine-1-carboxylate;5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoic acid;methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoate;methyl 3-(6-methoxy-3-pyridinyl)-5-piperidin-4-ylpentanoate;dihydrochloride.

What is the SMILES notation for tert-butyl 4-[(Z)-5-methoxy-3-(6-methoxy-3-pyridinyl)-5-oxopent-3-enyl]piperidine-1-carboxylate;tert-butyl 4-[5-methoxy-3-(6-methoxy-3-pyridinyl)-5-oxopentyl]piperidine-1-carboxylate;5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoic acid;methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoate;methyl 3-(6-methoxy-3-pyridinyl)-5-piperidin-4-ylpentanoate;dihydrochloride?

The canonical SMILES for tert-butyl 4-[(Z)-5-methoxy-3-(6-methoxy-3-pyridinyl)-5-oxopent-3-enyl]piperidine-1-carboxylate;tert-butyl 4-[5-methoxy-3-(6-methoxy-3-pyridinyl)-5-oxopentyl]piperidine-1-carboxylate;5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoic acid;methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoate;methyl 3-(6-methoxy-3-pyridinyl)-5-piperidin-4-ylpentanoate;dihydrochloride is COC(=O)/C=C(/CCC1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(OC)nc1.COC(=O)CC(CCC1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(OC)nc1.COC(=O)CC(CCC1CCN(C(=O)c2cccc(NC3=NCC(O)CN3)c2)CC1)c1ccc(OC)nc1.COC(=O)CC(CCC1CCNCC1)c1ccc(OC)nc1.COc1ccc(C(CCC2CCN(C(=O)c3cccc(NC4=NCC(O)CN4)c3)CC2)CC(=O)O)cn1.Cl.Cl.

What is the InChIKey of tert-butyl 4-[(Z)-5-methoxy-3-(6-methoxy-3-pyridinyl)-5-oxopent-3-enyl]piperidine-1-carboxylate;tert-butyl 4-[5-methoxy-3-(6-methoxy-3-pyridinyl)-5-oxopentyl]piperidine-1-carboxylate;5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoic acid;methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoate;methyl 3-(6-methoxy-3-pyridinyl)-5-piperidin-4-ylpentanoate;dihydrochloride?

The InChIKey is VDCNLAQQXUFEPB-XHSBNVODSA-N. The full InChI is InChI=1S/C28H37N5O5.C27H35N5O5.C22H34N2O5.C22H32N2O5.C17H26N2O3.2ClH/c1-37-25-9-8-22(16-29-25)20(15-26(35)38-2)7-6-19-10-12-33(13-11-19)27(36)21-4-3-5-23(14-21)32-28-30-17-24(34)18-31-28;1-37-24-8-7-21(15-28-24)19(14-25(34)35)6-5-18-9-11-32(12-10-18)26(36)20-3-2-4-22(13-20)31-27-29-16-23(33)17-30-27;2*1-22(2,3)29-21(26)24-12-10-16(11-13-24)6-7-17(14-20(25)28-5)18-8-9-19(27-4)23-15-18;1-21-16-6-5-15(12-19-16)14(11-17(20)22-2)4-3-13-7-9-18-10-8-13;;/h3-5,8-9,14,16,19-20,24,34H,6-7,10-13,15,17-18H2,1-2H3,(H2,30,31,32);2-4,7-8,13,15,18-19,23,33H,5-6,9-12,14,16-17H2,1H3,(H,34,35)(H2,29,30,31);8-9,15-17H,6-7,10-14H2,1-5H3;8-9,14-16H,6-7,10-13H2,1-5H3;5-6,12-14,18H,3-4,7-11H2,1-2H3;2*1H/b;;;17-14-;;;.

What are the key properties of tert-butyl 4-[(Z)-5-methoxy-3-(6-methoxy-3-pyridinyl)-5-oxopent-3-enyl]piperidine-1-carboxylate;tert-butyl 4-[5-methoxy-3-(6-methoxy-3-pyridinyl)-5-oxopentyl]piperidine-1-carboxylate;5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoic acid;methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoate;methyl 3-(6-methoxy-3-pyridinyl)-5-piperidin-4-ylpentanoate;dihydrochloride?

tert-butyl 4-[(Z)-5-methoxy-3-(6-methoxy-3-pyridinyl)-5-oxopent-3-enyl]piperidine-1-carboxylate;tert-butyl 4-[5-methoxy-3-(6-methoxy-3-pyridinyl)-5-oxopentyl]piperidine-1-carboxylate;5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoic acid;methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoate;methyl 3-(6-methoxy-3-pyridinyl)-5-piperidin-4-ylpentanoate;dihydrochloride has a molecular weight of 2223.60 g/mol, XLogP of 17.11, 38 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(Z)-5-methoxy-3-(6-methoxy-3-pyridinyl)-5-oxopent-3-enyl]piperidine-1-carboxylate;tert-butyl 4-[5-methoxy-3-(6-methoxy-3-pyridinyl)-5-oxopentyl]piperidine-1-carboxylate;5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoic acid;methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoate;methyl 3-(6-methoxy-3-pyridinyl)-5-piperidin-4-ylpentanoate;dihydrochloride is sourced from PubChem (CID 162155721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).