tert-butyl 4-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]piperidine-1-carboxylate;tert-butyl 4-[(3-ethoxycarbonylphenyl)-hydroxymethyl]piperidine-1-carboxylate;tert-butyl 4-[(3-ethoxycarbonylphenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-[(3-isocyanatophenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-(piperidin-4-ylmethyl)phenyl]urea;3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]benzoic acid;dihydrochloride

C159H230Cl2N18O27 — CID 159591879

About tert-butyl 4-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]piperidine-1-carboxylate;tert-butyl 4-[(3-ethoxycarbonylphenyl)-hydroxymethyl]piperidine-1-carboxylate;tert-butyl 4-[(3-ethoxycarbonylphenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-[(3-isocyanatophenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-(piperidin-4-ylmethyl)phenyl]urea;3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]benzoic acid;dihydrochloride

tert-butyl 4-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]piperidine-1-carboxylate;tert-butyl 4-[(3-ethoxycarbonylphenyl)-hydroxymethyl]piperidine-1-carboxylate;tert-butyl 4-[(3-ethoxycarbonylphenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-[(3-isocyanatophenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-(piperidin-4-ylmethyl)phenyl]urea;3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]benzoic acid;dihydrochloride (PubChem CID 159591879) has the molecular formula C159H230Cl2N18O27 and a molecular weight of 2896.59 g/mol. Its IUPAC name is tert-butyl 4-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]piperidine-1-carboxylate;tert-butyl 4-[(3-ethoxycarbonylphenyl)-hydroxymethyl]piperidine-1-carboxylate;tert-butyl 4-[(3-ethoxycarbonylphenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-[(3-isocyanatophenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-(piperidin-4-ylmethyl)phenyl]urea;3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]benzoic acid;dihydrochloride.

Molecular Properties

• Compound Name: tert-butyl 4-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]piperidine-1-carboxylate;tert-butyl 4-[(3-ethoxycarbonylphenyl)-hydroxymethyl]piperidine-1-carboxylate;tert-butyl 4-[(3-ethoxycarbonylphenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-[(3-isocyanatophenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-(piperidin-4-ylmethyl)phenyl]urea;3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]benzoic acid;dihydrochloride
• PubChem CID: 159591879
• Molecular Formula: C159H230Cl2N18O27
• Molecular Weight: 2896.59 g/mol
• Exact Mass: 2893.66
• IUPAC Name: tert-butyl 4-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]piperidine-1-carboxylate;tert-butyl 4-[(3-ethoxycarbonylphenyl)-hydroxymethyl]piperidine-1-carboxylate;tert-butyl 4-[(3-ethoxycarbonylphenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-[(3-isocyanatophenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-(piperidin-4-ylmethyl)phenyl]urea;3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]benzoic acid;dihydrochloride
• SMILES: CC(C)(C)OC(=O)N1CCC(C=O)CC1.CC(C)(C)OC(=O)N1CCC(Cc2cccc(C(=O)O)c2)CC1.CC(C)(C)OC(=O)N1CCC(Cc2cccc(N=C=O)c2)CC1.CCOC(=O)c1cccc(C(O)C2CCN(C(=O)OC(C)(C)C)CC2)c1.CCOC(=O)c1cccc(CC2CCN(C(=O)OC(C)(C)C)CC2)c1.CON(C)C(=O)C1CCN(C(=O)OC(C)(C)C)CC1.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(CC3CCN(C(=O)OC(C)(C)C)CC3)c2)cc1.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(CC3CCNCC3)c2)cc1.Cl.Cl
• InChI: InChI=1S/C32H43N5O3.C27H35N5O.C20H29NO5.C20H29NO4.C18H24N2O3.C18H25NO4.C13H24N2O4.C11H19NO3.2ClH/c1-22-11-13-26(14-12-22)37-28(21-27(35-37)31(2,3)4)34-29(38)33-25-10-8-9-24(20-25)19-23-15-17-36(18-16-23)30(39)40-32(5,6)7;1-19-8-10-23(11-9-19)32-25(18-24(31-32)27(2,3)4)30-26(33)29-22-7-5-6-21(17-22)16-20-12-14-28-15-13-20;1-5-25-18(23)16-8-6-7-15(13-16)17(22)14-9-11-21(12-10-14)19(24)26-20(2,3)4;1-5-24-18(22)17-8-6-7-16(14-17)13-15-9-11-21(12-10-15)19(23)25-20(2,3)4;1-18(2,3)23-17(22)20-9-7-14(8-10-20)11-15-5-4-6-16(12-15)19-13-21;1-18(2,3)23-17(22)19-9-7-13(8-10-19)11-14-5-4-6-15(12-14)16(20)21;1-13(2,3)19-12(17)15-8-6-10(7-9-15)11(16)14(4)18-5;1-11(2,3)15-10(14)12-6-4-9(8-13)5-7-12;;/h8-14,20-21,23H,15-19H2,1-7H3,(H2,33,34,38);5-11,17-18,20,28H,12-16H2,1-4H3,(H2,29,30,33);6-8,13-14,17,22H,5,9-12H2,1-4H3;6-8,14-15H,5,9-13H2,1-4H3;4-6,12,14H,7-11H2,1-3H3;4-6,12-13H,7-11H2,1-3H3,(H,20,21);10H,6-9H2,1-5H3;8-9H,4-7H2,1-3H3;2*1H
• InChIKey: WXRCITIQUYGGRL-UHFFFAOYSA-N
• XLogP: 32.32
• TPSA: 522.88 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 32
• Rotatable Bonds: 27
• Heavy Atoms: 206
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2896.59
LogP ≤ 5	32.32
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]piperidine-1-carboxylate;tert-butyl 4-[(3-ethoxycarbonylphenyl)-hydroxymethyl]piperidine-1-carboxylate;tert-butyl 4-[(3-ethoxycarbonylphenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-[(3-isocyanatophenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-(piperidin-4-ylmethyl)phenyl]urea;3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]benzoic acid;dihydrochloride?

The IUPAC name of tert-butyl 4-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]piperidine-1-carboxylate;tert-butyl 4-[(3-ethoxycarbonylphenyl)-hydroxymethyl]piperidine-1-carboxylate;tert-butyl 4-[(3-ethoxycarbonylphenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-[(3-isocyanatophenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-(piperidin-4-ylmethyl)phenyl]urea;3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]benzoic acid;dihydrochloride (CID 159591879) is tert-butyl 4-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]piperidine-1-carboxylate;tert-butyl 4-[(3-ethoxycarbonylphenyl)-hydroxymethyl]piperidine-1-carboxylate;tert-butyl 4-[(3-ethoxycarbonylphenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-[(3-isocyanatophenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-(piperidin-4-ylmethyl)phenyl]urea;3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]benzoic acid;dihydrochloride.

What is the SMILES notation for tert-butyl 4-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]piperidine-1-carboxylate;tert-butyl 4-[(3-ethoxycarbonylphenyl)-hydroxymethyl]piperidine-1-carboxylate;tert-butyl 4-[(3-ethoxycarbonylphenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-[(3-isocyanatophenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-(piperidin-4-ylmethyl)phenyl]urea;3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]benzoic acid;dihydrochloride?

The canonical SMILES for tert-butyl 4-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]piperidine-1-carboxylate;tert-butyl 4-[(3-ethoxycarbonylphenyl)-hydroxymethyl]piperidine-1-carboxylate;tert-butyl 4-[(3-ethoxycarbonylphenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-[(3-isocyanatophenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-(piperidin-4-ylmethyl)phenyl]urea;3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]benzoic acid;dihydrochloride is CC(C)(C)OC(=O)N1CCC(C=O)CC1.CC(C)(C)OC(=O)N1CCC(Cc2cccc(C(=O)O)c2)CC1.CC(C)(C)OC(=O)N1CCC(Cc2cccc(N=C=O)c2)CC1.CCOC(=O)c1cccc(C(O)C2CCN(C(=O)OC(C)(C)C)CC2)c1.CCOC(=O)c1cccc(CC2CCN(C(=O)OC(C)(C)C)CC2)c1.CON(C)C(=O)C1CCN(C(=O)OC(C)(C)C)CC1.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(CC3CCN(C(=O)OC(C)(C)C)CC3)c2)cc1.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(CC3CCNCC3)c2)cc1.Cl.Cl.

What is the InChIKey of tert-butyl 4-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]piperidine-1-carboxylate;tert-butyl 4-[(3-ethoxycarbonylphenyl)-hydroxymethyl]piperidine-1-carboxylate;tert-butyl 4-[(3-ethoxycarbonylphenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-[(3-isocyanatophenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-(piperidin-4-ylmethyl)phenyl]urea;3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]benzoic acid;dihydrochloride?

The InChIKey is WXRCITIQUYGGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N5O3.C27H35N5O.C20H29NO5.C20H29NO4.C18H24N2O3.C18H25NO4.C13H24N2O4.C11H19NO3.2ClH/c1-22-11-13-26(14-12-22)37-28(21-27(35-37)31(2,3)4)34-29(38)33-25-10-8-9-24(20-25)19-23-15-17-36(18-16-23)30(39)40-32(5,6)7;1-19-8-10-23(11-9-19)32-25(18-24(31-32)27(2,3)4)30-26(33)29-22-7-5-6-21(17-22)16-20-12-14-28-15-13-20;1-5-25-18(23)16-8-6-7-15(13-16)17(22)14-9-11-21(12-10-14)19(24)26-20(2,3)4;1-5-24-18(22)17-8-6-7-16(14-17)13-15-9-11-21(12-10-15)19(23)25-20(2,3)4;1-18(2,3)23-17(22)20-9-7-14(8-10-20)11-15-5-4-6-16(12-15)19-13-21;1-18(2,3)23-17(22)19-9-7-13(8-10-19)11-14-5-4-6-15(12-14)16(20)21;1-13(2,3)19-12(17)15-8-6-10(7-9-15)11(16)14(4)18-5;1-11(2,3)15-10(14)12-6-4-9(8-13)5-7-12;;/h8-14,20-21,23H,15-19H2,1-7H3,(H2,33,34,38);5-11,17-18,20,28H,12-16H2,1-4H3,(H2,29,30,33);6-8,13-14,17,22H,5,9-12H2,1-4H3;6-8,14-15H,5,9-13H2,1-4H3;4-6,12,14H,7-11H2,1-3H3;4-6,12-13H,7-11H2,1-3H3,(H,20,21);10H,6-9H2,1-5H3;8-9H,4-7H2,1-3H3;2*1H.

What are the key properties of tert-butyl 4-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]piperidine-1-carboxylate;tert-butyl 4-[(3-ethoxycarbonylphenyl)-hydroxymethyl]piperidine-1-carboxylate;tert-butyl 4-[(3-ethoxycarbonylphenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-[(3-isocyanatophenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-(piperidin-4-ylmethyl)phenyl]urea;3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]benzoic acid;dihydrochloride?

tert-butyl 4-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]piperidine-1-carboxylate;tert-butyl 4-[(3-ethoxycarbonylphenyl)-hydroxymethyl]piperidine-1-carboxylate;tert-butyl 4-[(3-ethoxycarbonylphenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-[(3-isocyanatophenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-(piperidin-4-ylmethyl)phenyl]urea;3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]benzoic acid;dihydrochloride has a molecular weight of 2896.59 g/mol, XLogP of 32.32, 27 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]piperidine-1-carboxylate;tert-butyl 4-[(3-ethoxycarbonylphenyl)-hydroxymethyl]piperidine-1-carboxylate;tert-butyl 4-[(3-ethoxycarbonylphenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-[(3-isocyanatophenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-(piperidin-4-ylmethyl)phenyl]urea;3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]benzoic acid;dihydrochloride is sourced from PubChem (CID 159591879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).