tert-butyl (2S)-2-[(R)-(2-bromoquinolin-4-yl)-hydroxymethyl]piperidine-1-carboxylate;tert-butyl (2S)-2-[(S)-(2-bromoquinolin-4-yl)-hydroxymethyl]piperidine-1-carboxylate;tert-butyl (2S)-2-formylpiperidine-1-carboxylate;tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;(R)-[2-(4-chlorophenyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;(S)-[2-(4-chlorophenyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;2,4-dibromoquinoline;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;sulfanylidene-[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;sulfanylidene-[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane

C126H159Br4Cl2N13O19S42 — CID 158282975

IUPACtert-butyl (2S)-2-[(R)-(2-bromoquinolin-4-yl)-hydroxymethyl]piperidine-1-carboxylate;tert-butyl (2S)-2-[(S)-(2-bromoquinolin-4-yl)-hydroxymethyl]piperidine-1-carboxylate;tert-butyl (2S)-2-formylpiperidine-1-carboxylate;tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;(R)-[2-(4-chlorophenyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;(S)-[2-(4-chlorophenyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;2,4-dibromoquinoline;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;sulfanylidene-[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;sulfanylidene-[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane
SMILESBrc1cc(Br)c2ccccc2n1.CC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)O.CC(C)(C)OC(=O)N1CCCC[C@H]1C=O.CC(C)(C)OC(=O)N1CCCC[C@H]1[C@@H](O)c1cc(Br)nc2ccccc12.CC(C)(C)OC(=O)N1CCCC[C@H]1[C@H](O)c1cc(Br)nc2ccccc12.CON(C)C(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C.O[C@@H](c1cc(-c2ccc(Cl)cc2)nc2ccccc12)[C@@H]1CCCCN1.O[C@H](c1cc(-c2ccc(Cl)cc2)nc2ccccc12)[C@@H]1CCCCN1.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S
InChIInChI=1S/2C21H21ClN2O.2C20H25BrN2O3.C13H24N2O4.C11H19NO4.C11H19NO3.C9H5Br2N.S22.S20/c2*22-15-10-8-14(9-11-15)20-13-17(16-5-1-2-6-18(16)24-20)21(25)19-7-3-4-12-23-19;2*1-20(2,3)26-19(25)23-11-7-6-10-16(23)18(24)14-12-17(21)22-15-9-5-4-8-13(14)15;1-13(2,3)19-12(17)15-9-7-6-8-10(15)11(16)14(4)18-5;1-11(2,3)16-10(15)12-7-5-4-6-8(12)9(13)14;1-11(2,3)15-10(14)12-7-5-4-6-9(12)8-13;10-7-5-9(11)12-8-4-2-1-3-6(7)8;1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h2*1-2,5-6,8-11,13,19,21,23,25H,3-4,7,12H2;2*4-5,8-9,12,16,18,24H,6-7,10-11H2,1-3H3;10H,6-9H2,1-5H3;8H,4-7H2,1-3H3,(H,13,14);8-9H,4-7H2,1-3H3;1-5H;;/t19-,21+;19-,21-;16-,18+;16-,18-;10-;8-;9-;;;/m0000000.../s1
InChIKeyGKKVFMPGXBFKST-NVONAOJRSA-N
MW3897.07 g/mol
LogP28.39
Rot. Bonds14

About tert-butyl (2S)-2-[(R)-(2-bromoquinolin-4-yl)-hydroxymethyl]piperidine-1-carboxylate;tert-butyl (2S)-2-[(S)-(2-bromoquinolin-4-yl)-hydroxymethyl]piperidine-1-carboxylate;tert-butyl (2S)-2-formylpiperidine-1-carboxylate;tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;(R)-[2-(4-chlorophenyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;(S)-[2-(4-chlorophenyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;2,4-dibromoquinoline;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;sulfanylidene-[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;sulfanylidene-[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane

tert-butyl (2S)-2-[(R)-(2-bromoquinolin-4-yl)-hydroxymethyl]piperidine-1-carboxylate;tert-butyl (2S)-2-[(S)-(2-bromoquinolin-4-yl)-hydroxymethyl]piperidine-1-carboxylate;tert-butyl (2S)-2-formylpiperidine-1-carboxylate;tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;(R)-[2-(4-chlorophenyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;(S)-[2-(4-chlorophenyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;2,4-dibromoquinoline;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;sulfanylidene-[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;sulfanylidene-[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane (PubChem CID 158282975) has the molecular formula C126H159Br4Cl2N13O19S42 and a molecular weight of 3897.07 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(R)-(2-bromoquinolin-4-yl)-hydroxymethyl]piperidine-1-carboxylate;tert-butyl (2S)-2-[(S)-(2-bromoquinolin-4-yl)-hydroxymethyl]piperidine-1-carboxylate;tert-butyl (2S)-2-formylpiperidine-1-carboxylate;tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;(R)-[2-(4-chlorophenyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;(S)-[2-(4-chlorophenyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;2,4-dibromoquinoline;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;sulfanylidene-[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;sulfanylidene-[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(R)-(2-bromoquinolin-4-yl)-hydroxymethyl]piperidine-1-carboxylate;tert-butyl (2S)-2-[(S)-(2-bromoquinolin-4-yl)-hydroxymethyl]piperidine-1-carboxylate;tert-butyl (2S)-2-formylpiperidine-1-carboxylate;tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;(R)-[2-(4-chlorophenyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;(S)-[2-(4-chlorophenyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;2,4-dibromoquinoline;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;sulfanylidene-[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;sulfanylidene-[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane
PubChem CID158282975
Molecular FormulaC126H159Br4Cl2N13O19S42
Molecular Weight3897.07 g/mol
Exact Mass3886.63
IUPAC Nametert-butyl (2S)-2-[(R)-(2-bromoquinolin-4-yl)-hydroxymethyl]piperidine-1-carboxylate;tert-butyl (2S)-2-[(S)-(2-bromoquinolin-4-yl)-hydroxymethyl]piperidine-1-carboxylate;tert-butyl (2S)-2-formylpiperidine-1-carboxylate;tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;(R)-[2-(4-chlorophenyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;(S)-[2-(4-chlorophenyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;2,4-dibromoquinoline;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;sulfanylidene-[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;sulfanylidene-[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane
SMILESBrc1cc(Br)c2ccccc2n1.CC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)O.CC(C)(C)OC(=O)N1CCCC[C@H]1C=O.CC(C)(C)OC(=O)N1CCCC[C@H]1[C@@H](O)c1cc(Br)nc2ccccc12.CC(C)(C)OC(=O)N1CCCC[C@H]1[C@H](O)c1cc(Br)nc2ccccc12.CON(C)C(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C.O[C@@H](c1cc(-c2ccc(Cl)cc2)nc2ccccc12)[C@@H]1CCCCN1.O[C@H](c1cc(-c2ccc(Cl)cc2)nc2ccccc12)[C@@H]1CCCCN1.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S
InChIInChI=1S/2C21H21ClN2O.2C20H25BrN2O3.C13H24N2O4.C11H19NO4.C11H19NO3.C9H5Br2N.S22.S20/c2*22-15-10-8-14(9-11-15)20-13-17(16-5-1-2-6-18(16)24-20)21(25)19-7-3-4-12-23-19;2*1-20(2,3)26-19(25)23-11-7-6-10-16(23)18(24)14-12-17(21)22-15-9-5-4-8-13(14)15;1-13(2,3)19-12(17)15-9-7-6-8-10(15)11(16)14(4)18-5;1-11(2,3)16-10(15)12-7-5-4-6-8(12)9(13)14;1-11(2,3)15-10(14)12-7-5-4-6-9(12)8-13;10-7-5-9(11)12-8-4-2-1-3-6(7)8;1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h2*1-2,5-6,8-11,13,19,21,23,25H,3-4,7,12H2;2*4-5,8-9,12,16,18,24H,6-7,10-11H2,1-3H3;10H,6-9H2,1-5H3;8H,4-7H2,1-3H3,(H,13,14);8-9H,4-7H2,1-3H3;1-5H;;/t19-,21+;19-,21-;16-,18+;16-,18-;10-;8-;9-;;;/m0000000.../s1
InChIKeyGKKVFMPGXBFKST-NVONAOJRSA-N
XLogP28.39
TPSA401.04 Ų
H-Bond Donors7
H-Bond Acceptors29
Rotatable Bonds14
Heavy Atoms206
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003897.07
LogP ≤ 528.39
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-[(R)-(2-bromoquinolin-4-yl)-hydroxymethyl]piperidine-1-carboxylate;tert-butyl (2S)-2-[(S)-(2-bromoquinolin-4-yl)-hydroxymethyl]piperidine-1-carboxylate;tert-butyl (2S)-2-formylpiperidine-1-carboxylate;tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;(R)-[2-(4-chlorophenyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;(S)-[2-(4-chlorophenyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;2,4-dibromoquinoline;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;sulfanylidene-[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;sulfanylidene-[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(R)-(2-bromoquinolin-4-yl)-hydroxymethyl]piperidine-1-carboxylate;tert-butyl (2S)-2-[(S)-(2-bromoquinolin-4-yl)-hydroxymethyl]piperidine-1-carboxylate;tert-butyl (2S)-2-formylpiperidine-1-carboxylate;tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;(R)-[2-(4-chlorophenyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;(S)-[2-(4-chlorophenyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;2,4-dibromoquinoline;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;sulfanylidene-[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;sulfanylidene-[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane?
The IUPAC name of tert-butyl (2S)-2-[(R)-(2-bromoquinolin-4-yl)-hydroxymethyl]piperidine-1-carboxylate;tert-butyl (2S)-2-[(S)-(2-bromoquinolin-4-yl)-hydroxymethyl]piperidine-1-carboxylate;tert-butyl (2S)-2-formylpiperidine-1-carboxylate;tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;(R)-[2-(4-chlorophenyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;(S)-[2-(4-chlorophenyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;2,4-dibromoquinoline;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;sulfanylidene-[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;sulfanylidene-[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane (CID 158282975) is tert-butyl (2S)-2-[(R)-(2-bromoquinolin-4-yl)-hydroxymethyl]piperidine-1-carboxylate;tert-butyl (2S)-2-[(S)-(2-bromoquinolin-4-yl)-hydroxymethyl]piperidine-1-carboxylate;tert-butyl (2S)-2-formylpiperidine-1-carboxylate;tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;(R)-[2-(4-chlorophenyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;(S)-[2-(4-chlorophenyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;2,4-dibromoquinoline;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;sulfanylidene-[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;sulfanylidene-[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane.
What is the SMILES notation for tert-butyl (2S)-2-[(R)-(2-bromoquinolin-4-yl)-hydroxymethyl]piperidine-1-carboxylate;tert-butyl (2S)-2-[(S)-(2-bromoquinolin-4-yl)-hydroxymethyl]piperidine-1-carboxylate;tert-butyl (2S)-2-formylpiperidine-1-carboxylate;tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;(R)-[2-(4-chlorophenyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;(S)-[2-(4-chlorophenyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;2,4-dibromoquinoline;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;sulfanylidene-[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;sulfanylidene-[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane?
The canonical SMILES for tert-butyl (2S)-2-[(R)-(2-bromoquinolin-4-yl)-hydroxymethyl]piperidine-1-carboxylate;tert-butyl (2S)-2-[(S)-(2-bromoquinolin-4-yl)-hydroxymethyl]piperidine-1-carboxylate;tert-butyl (2S)-2-formylpiperidine-1-carboxylate;tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;(R)-[2-(4-chlorophenyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;(S)-[2-(4-chlorophenyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;2,4-dibromoquinoline;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;sulfanylidene-[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;sulfanylidene-[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane is Brc1cc(Br)c2ccccc2n1.CC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)O.CC(C)(C)OC(=O)N1CCCC[C@H]1C=O.CC(C)(C)OC(=O)N1CCCC[C@H]1[C@@H](O)c1cc(Br)nc2ccccc12.CC(C)(C)OC(=O)N1CCCC[C@H]1[C@H](O)c1cc(Br)nc2ccccc12.CON(C)C(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C.O[C@@H](c1cc(-c2ccc(Cl)cc2)nc2ccccc12)[C@@H]1CCCCN1.O[C@H](c1cc(-c2ccc(Cl)cc2)nc2ccccc12)[C@@H]1CCCCN1.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.
What is the InChIKey of tert-butyl (2S)-2-[(R)-(2-bromoquinolin-4-yl)-hydroxymethyl]piperidine-1-carboxylate;tert-butyl (2S)-2-[(S)-(2-bromoquinolin-4-yl)-hydroxymethyl]piperidine-1-carboxylate;tert-butyl (2S)-2-formylpiperidine-1-carboxylate;tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;(R)-[2-(4-chlorophenyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;(S)-[2-(4-chlorophenyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;2,4-dibromoquinoline;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;sulfanylidene-[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;sulfanylidene-[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane?
The InChIKey is GKKVFMPGXBFKST-NVONAOJRSA-N. The full InChI is InChI=1S/2C21H21ClN2O.2C20H25BrN2O3.C13H24N2O4.C11H19NO4.C11H19NO3.C9H5Br2N.S22.S20/c2*22-15-10-8-14(9-11-15)20-13-17(16-5-1-2-6-18(16)24-20)21(25)19-7-3-4-12-23-19;2*1-20(2,3)26-19(25)23-11-7-6-10-16(23)18(24)14-12-17(21)22-15-9-5-4-8-13(14)15;1-13(2,3)19-12(17)15-9-7-6-8-10(15)11(16)14(4)18-5;1-11(2,3)16-10(15)12-7-5-4-6-8(12)9(13)14;1-11(2,3)15-10(14)12-7-5-4-6-9(12)8-13;10-7-5-9(11)12-8-4-2-1-3-6(7)8;1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h2*1-2,5-6,8-11,13,19,21,23,25H,3-4,7,12H2;2*4-5,8-9,12,16,18,24H,6-7,10-11H2,1-3H3;10H,6-9H2,1-5H3;8H,4-7H2,1-3H3,(H,13,14);8-9H,4-7H2,1-3H3;1-5H;;/t19-,21+;19-,21-;16-,18+;16-,18-;10-;8-;9-;;;/m0000000.../s1.
What are the key properties of tert-butyl (2S)-2-[(R)-(2-bromoquinolin-4-yl)-hydroxymethyl]piperidine-1-carboxylate;tert-butyl (2S)-2-[(S)-(2-bromoquinolin-4-yl)-hydroxymethyl]piperidine-1-carboxylate;tert-butyl (2S)-2-formylpiperidine-1-carboxylate;tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;(R)-[2-(4-chlorophenyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;(S)-[2-(4-chlorophenyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;2,4-dibromoquinoline;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;sulfanylidene-[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;sulfanylidene-[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane?
tert-butyl (2S)-2-[(R)-(2-bromoquinolin-4-yl)-hydroxymethyl]piperidine-1-carboxylate;tert-butyl (2S)-2-[(S)-(2-bromoquinolin-4-yl)-hydroxymethyl]piperidine-1-carboxylate;tert-butyl (2S)-2-formylpiperidine-1-carboxylate;tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;(R)-[2-(4-chlorophenyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;(S)-[2-(4-chlorophenyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;2,4-dibromoquinoline;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;sulfanylidene-[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;sulfanylidene-[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane has a molecular weight of 3897.07 g/mol, XLogP of 28.39, 14 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(R)-(2-bromoquinolin-4-yl)-hydroxymethyl]piperidine-1-carboxylate;tert-butyl (2S)-2-[(S)-(2-bromoquinolin-4-yl)-hydroxymethyl]piperidine-1-carboxylate;tert-butyl (2S)-2-formylpiperidine-1-carboxylate;tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;(R)-[2-(4-chlorophenyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;(S)-[2-(4-chlorophenyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;2,4-dibromoquinoline;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;sulfanylidene-[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;sulfanylidene-[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane is sourced from PubChem (CID 158282975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).