lithium;3-bromoquinoline;butane;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;tert-butyl 4-[(Z)-3-methoxy-3-oxo-1-quinolin-3-ylprop-1-enyl]piperidine-1-carboxylate;tert-butyl 4-(3-methoxy-3-oxo-1-quinolin-3-ylpropyl)piperidine-1-carboxylate;tert-butyl 4-(quinoline-3-carbonyl)piperidine-1-carboxylate;N-methoxymethanamine;methyl 3-piperidin-4-yl-3-quinolin-3-ylpropanoate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;dihydrochloride

C123H171BrCl2LiN13O22 — CID 158122530

IUPAClithium;3-bromoquinoline;butane;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;tert-butyl 4-[(Z)-3-methoxy-3-oxo-1-quinolin-3-ylprop-1-enyl]piperidine-1-carboxylate;tert-butyl 4-(3-methoxy-3-oxo-1-quinolin-3-ylpropyl)piperidine-1-carboxylate;tert-butyl 4-(quinoline-3-carbonyl)piperidine-1-carboxylate;N-methoxymethanamine;methyl 3-piperidin-4-yl-3-quinolin-3-ylpropanoate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;dihydrochloride
SMILESBrc1cnc2ccccc2c1.CC(C)(C)OC(=O)N1CCC(C(=O)O)CC1.CC(C)(C)OC(=O)N1CCC(C(=O)c2cnc3ccccc3c2)CC1.CNOC.COC(=O)/C=C(\c1cnc2ccccc2c1)C1CCN(C(=O)OC(C)(C)C)CC1.COC(=O)CC(c1cnc2ccccc2c1)C1CCN(C(=O)OC(C)(C)C)CC1.COC(=O)CC(c1cnc2ccccc2c1)C1CCNCC1.CON(C)C(=O)C1CCN(C(=O)OC(C)(C)C)CC1.Cl.Cl.[CH2-]CCC.[Li+]
InChIInChI=1S/C23H30N2O4.C23H28N2O4.C20H24N2O3.C18H22N2O2.C13H24N2O4.C11H19NO4.C9H6BrN.C4H9.C2H7NO.2ClH.Li/c2*1-23(2,3)29-22(27)25-11-9-16(10-12-25)19(14-21(26)28-4)18-13-17-7-5-6-8-20(17)24-15-18;1-20(2,3)25-19(24)22-10-8-14(9-11-22)18(23)16-12-15-6-4-5-7-17(15)21-13-16;1-22-18(21)11-16(13-6-8-19-9-7-13)15-10-14-4-2-3-5-17(14)20-12-15;1-13(2,3)19-12(17)15-8-6-10(7-9-15)11(16)14(4)18-5;1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14;10-8-5-7-3-1-2-4-9(7)11-6-8;2*1-3-4-2;;;/h5-8,13,15-16,19H,9-12,14H2,1-4H3;5-8,13-16H,9-12H2,1-4H3;4-7,12-14H,8-11H2,1-3H3;2-5,10,12-13,16,19H,6-9,11H2,1H3;10H,6-9H2,1-5H3;8H,4-7H2,1-3H3,(H,13,14);1-6H;1,3-4H2,2H3;3H,1-2H3;2*1H;/q;;;;;;;-1;;;;+1/b;19-14-;;;;;;;;;;
InChIKeyYNIBQLVYHYSWIM-ADKCSACBSA-N
MW2341.54 g/mol
LogP21.52
Rot. Bonds18

About lithium;3-bromoquinoline;butane;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;tert-butyl 4-[(Z)-3-methoxy-3-oxo-1-quinolin-3-ylprop-1-enyl]piperidine-1-carboxylate;tert-butyl 4-(3-methoxy-3-oxo-1-quinolin-3-ylpropyl)piperidine-1-carboxylate;tert-butyl 4-(quinoline-3-carbonyl)piperidine-1-carboxylate;N-methoxymethanamine;methyl 3-piperidin-4-yl-3-quinolin-3-ylpropanoate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;dihydrochloride

lithium;3-bromoquinoline;butane;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;tert-butyl 4-[(Z)-3-methoxy-3-oxo-1-quinolin-3-ylprop-1-enyl]piperidine-1-carboxylate;tert-butyl 4-(3-methoxy-3-oxo-1-quinolin-3-ylpropyl)piperidine-1-carboxylate;tert-butyl 4-(quinoline-3-carbonyl)piperidine-1-carboxylate;N-methoxymethanamine;methyl 3-piperidin-4-yl-3-quinolin-3-ylpropanoate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;dihydrochloride (PubChem CID 158122530) has the molecular formula C123H171BrCl2LiN13O22 and a molecular weight of 2341.54 g/mol. Its IUPAC name is lithium;3-bromoquinoline;butane;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;tert-butyl 4-[(Z)-3-methoxy-3-oxo-1-quinolin-3-ylprop-1-enyl]piperidine-1-carboxylate;tert-butyl 4-(3-methoxy-3-oxo-1-quinolin-3-ylpropyl)piperidine-1-carboxylate;tert-butyl 4-(quinoline-3-carbonyl)piperidine-1-carboxylate;N-methoxymethanamine;methyl 3-piperidin-4-yl-3-quinolin-3-ylpropanoate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Namelithium;3-bromoquinoline;butane;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;tert-butyl 4-[(Z)-3-methoxy-3-oxo-1-quinolin-3-ylprop-1-enyl]piperidine-1-carboxylate;tert-butyl 4-(3-methoxy-3-oxo-1-quinolin-3-ylpropyl)piperidine-1-carboxylate;tert-butyl 4-(quinoline-3-carbonyl)piperidine-1-carboxylate;N-methoxymethanamine;methyl 3-piperidin-4-yl-3-quinolin-3-ylpropanoate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;dihydrochloride
PubChem CID158122530
Molecular FormulaC123H171BrCl2LiN13O22
Molecular Weight2341.54 g/mol
Exact Mass2338.14
IUPAC Namelithium;3-bromoquinoline;butane;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;tert-butyl 4-[(Z)-3-methoxy-3-oxo-1-quinolin-3-ylprop-1-enyl]piperidine-1-carboxylate;tert-butyl 4-(3-methoxy-3-oxo-1-quinolin-3-ylpropyl)piperidine-1-carboxylate;tert-butyl 4-(quinoline-3-carbonyl)piperidine-1-carboxylate;N-methoxymethanamine;methyl 3-piperidin-4-yl-3-quinolin-3-ylpropanoate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;dihydrochloride
SMILESBrc1cnc2ccccc2c1.CC(C)(C)OC(=O)N1CCC(C(=O)O)CC1.CC(C)(C)OC(=O)N1CCC(C(=O)c2cnc3ccccc3c2)CC1.CNOC.COC(=O)/C=C(\c1cnc2ccccc2c1)C1CCN(C(=O)OC(C)(C)C)CC1.COC(=O)CC(c1cnc2ccccc2c1)C1CCN(C(=O)OC(C)(C)C)CC1.COC(=O)CC(c1cnc2ccccc2c1)C1CCNCC1.CON(C)C(=O)C1CCN(C(=O)OC(C)(C)C)CC1.Cl.Cl.[CH2-]CCC.[Li+]
InChIInChI=1S/C23H30N2O4.C23H28N2O4.C20H24N2O3.C18H22N2O2.C13H24N2O4.C11H19NO4.C9H6BrN.C4H9.C2H7NO.2ClH.Li/c2*1-23(2,3)29-22(27)25-11-9-16(10-12-25)19(14-21(26)28-4)18-13-17-7-5-6-8-20(17)24-15-18;1-20(2,3)25-19(24)22-10-8-14(9-11-22)18(23)16-12-15-6-4-5-7-17(15)21-13-16;1-22-18(21)11-16(13-6-8-19-9-7-13)15-10-14-4-2-3-5-17(14)20-12-15;1-13(2,3)19-12(17)15-8-6-10(7-9-15)11(16)14(4)18-5;1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14;10-8-5-7-3-1-2-4-9(7)11-6-8;2*1-3-4-2;;;/h5-8,13,15-16,19H,9-12,14H2,1-4H3;5-8,13-16H,9-12H2,1-4H3;4-7,12-14H,8-11H2,1-3H3;2-5,10,12-13,16,19H,6-9,11H2,1H3;10H,6-9H2,1-5H3;8H,4-7H2,1-3H3,(H,13,14);1-6H;1,3-4H2,2H3;3H,1-2H3;2*1H;/q;;;;;;;-1;;;;+1/b;19-14-;;;;;;;;;;
InChIKeyYNIBQLVYHYSWIM-ADKCSACBSA-N
XLogP21.52
TPSA408.25 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds18
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002341.54
LogP ≤ 521.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze lithium;3-bromoquinoline;butane;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;tert-butyl 4-[(Z)-3-methoxy-3-oxo-1-quinolin-3-ylprop-1-enyl]piperidine-1-carboxylate;tert-butyl 4-(3-methoxy-3-oxo-1-quinolin-3-ylpropyl)piperidine-1-carboxylate;tert-butyl 4-(quinoline-3-carbonyl)piperidine-1-carboxylate;N-methoxymethanamine;methyl 3-piperidin-4-yl-3-quinolin-3-ylpropanoate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;3-bromoquinoline;butane;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;tert-butyl 4-[(Z)-3-methoxy-3-oxo-1-quinolin-3-ylprop-1-enyl]piperidine-1-carboxylate;tert-butyl 4-(3-methoxy-3-oxo-1-quinolin-3-ylpropyl)piperidine-1-carboxylate;tert-butyl 4-(quinoline-3-carbonyl)piperidine-1-carboxylate;N-methoxymethanamine;methyl 3-piperidin-4-yl-3-quinolin-3-ylpropanoate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;dihydrochloride?
The IUPAC name of lithium;3-bromoquinoline;butane;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;tert-butyl 4-[(Z)-3-methoxy-3-oxo-1-quinolin-3-ylprop-1-enyl]piperidine-1-carboxylate;tert-butyl 4-(3-methoxy-3-oxo-1-quinolin-3-ylpropyl)piperidine-1-carboxylate;tert-butyl 4-(quinoline-3-carbonyl)piperidine-1-carboxylate;N-methoxymethanamine;methyl 3-piperidin-4-yl-3-quinolin-3-ylpropanoate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;dihydrochloride (CID 158122530) is lithium;3-bromoquinoline;butane;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;tert-butyl 4-[(Z)-3-methoxy-3-oxo-1-quinolin-3-ylprop-1-enyl]piperidine-1-carboxylate;tert-butyl 4-(3-methoxy-3-oxo-1-quinolin-3-ylpropyl)piperidine-1-carboxylate;tert-butyl 4-(quinoline-3-carbonyl)piperidine-1-carboxylate;N-methoxymethanamine;methyl 3-piperidin-4-yl-3-quinolin-3-ylpropanoate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;dihydrochloride.
What is the SMILES notation for lithium;3-bromoquinoline;butane;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;tert-butyl 4-[(Z)-3-methoxy-3-oxo-1-quinolin-3-ylprop-1-enyl]piperidine-1-carboxylate;tert-butyl 4-(3-methoxy-3-oxo-1-quinolin-3-ylpropyl)piperidine-1-carboxylate;tert-butyl 4-(quinoline-3-carbonyl)piperidine-1-carboxylate;N-methoxymethanamine;methyl 3-piperidin-4-yl-3-quinolin-3-ylpropanoate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;dihydrochloride?
The canonical SMILES for lithium;3-bromoquinoline;butane;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;tert-butyl 4-[(Z)-3-methoxy-3-oxo-1-quinolin-3-ylprop-1-enyl]piperidine-1-carboxylate;tert-butyl 4-(3-methoxy-3-oxo-1-quinolin-3-ylpropyl)piperidine-1-carboxylate;tert-butyl 4-(quinoline-3-carbonyl)piperidine-1-carboxylate;N-methoxymethanamine;methyl 3-piperidin-4-yl-3-quinolin-3-ylpropanoate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;dihydrochloride is Brc1cnc2ccccc2c1.CC(C)(C)OC(=O)N1CCC(C(=O)O)CC1.CC(C)(C)OC(=O)N1CCC(C(=O)c2cnc3ccccc3c2)CC1.CNOC.COC(=O)/C=C(\c1cnc2ccccc2c1)C1CCN(C(=O)OC(C)(C)C)CC1.COC(=O)CC(c1cnc2ccccc2c1)C1CCN(C(=O)OC(C)(C)C)CC1.COC(=O)CC(c1cnc2ccccc2c1)C1CCNCC1.CON(C)C(=O)C1CCN(C(=O)OC(C)(C)C)CC1.Cl.Cl.[CH2-]CCC.[Li+].
What is the InChIKey of lithium;3-bromoquinoline;butane;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;tert-butyl 4-[(Z)-3-methoxy-3-oxo-1-quinolin-3-ylprop-1-enyl]piperidine-1-carboxylate;tert-butyl 4-(3-methoxy-3-oxo-1-quinolin-3-ylpropyl)piperidine-1-carboxylate;tert-butyl 4-(quinoline-3-carbonyl)piperidine-1-carboxylate;N-methoxymethanamine;methyl 3-piperidin-4-yl-3-quinolin-3-ylpropanoate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;dihydrochloride?
The InChIKey is YNIBQLVYHYSWIM-ADKCSACBSA-N. The full InChI is InChI=1S/C23H30N2O4.C23H28N2O4.C20H24N2O3.C18H22N2O2.C13H24N2O4.C11H19NO4.C9H6BrN.C4H9.C2H7NO.2ClH.Li/c2*1-23(2,3)29-22(27)25-11-9-16(10-12-25)19(14-21(26)28-4)18-13-17-7-5-6-8-20(17)24-15-18;1-20(2,3)25-19(24)22-10-8-14(9-11-22)18(23)16-12-15-6-4-5-7-17(15)21-13-16;1-22-18(21)11-16(13-6-8-19-9-7-13)15-10-14-4-2-3-5-17(14)20-12-15;1-13(2,3)19-12(17)15-8-6-10(7-9-15)11(16)14(4)18-5;1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14;10-8-5-7-3-1-2-4-9(7)11-6-8;2*1-3-4-2;;;/h5-8,13,15-16,19H,9-12,14H2,1-4H3;5-8,13-16H,9-12H2,1-4H3;4-7,12-14H,8-11H2,1-3H3;2-5,10,12-13,16,19H,6-9,11H2,1H3;10H,6-9H2,1-5H3;8H,4-7H2,1-3H3,(H,13,14);1-6H;1,3-4H2,2H3;3H,1-2H3;2*1H;/q;;;;;;;-1;;;;+1/b;19-14-;;;;;;;;;;.
What are the key properties of lithium;3-bromoquinoline;butane;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;tert-butyl 4-[(Z)-3-methoxy-3-oxo-1-quinolin-3-ylprop-1-enyl]piperidine-1-carboxylate;tert-butyl 4-(3-methoxy-3-oxo-1-quinolin-3-ylpropyl)piperidine-1-carboxylate;tert-butyl 4-(quinoline-3-carbonyl)piperidine-1-carboxylate;N-methoxymethanamine;methyl 3-piperidin-4-yl-3-quinolin-3-ylpropanoate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;dihydrochloride?
lithium;3-bromoquinoline;butane;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;tert-butyl 4-[(Z)-3-methoxy-3-oxo-1-quinolin-3-ylprop-1-enyl]piperidine-1-carboxylate;tert-butyl 4-(3-methoxy-3-oxo-1-quinolin-3-ylpropyl)piperidine-1-carboxylate;tert-butyl 4-(quinoline-3-carbonyl)piperidine-1-carboxylate;N-methoxymethanamine;methyl 3-piperidin-4-yl-3-quinolin-3-ylpropanoate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;dihydrochloride has a molecular weight of 2341.54 g/mol, XLogP of 21.52, 18 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;3-bromoquinoline;butane;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;tert-butyl 4-[(Z)-3-methoxy-3-oxo-1-quinolin-3-ylprop-1-enyl]piperidine-1-carboxylate;tert-butyl 4-(3-methoxy-3-oxo-1-quinolin-3-ylpropyl)piperidine-1-carboxylate;tert-butyl 4-(quinoline-3-carbonyl)piperidine-1-carboxylate;N-methoxymethanamine;methyl 3-piperidin-4-yl-3-quinolin-3-ylpropanoate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;dihydrochloride is sourced from PubChem (CID 158122530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).