lithium;1-O-tert-butyl 3-O-methyl (3S)-piperazine-1,3-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxamide;(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid;(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide;4,7-dichloro-6-(4-chlorophenyl)quinazoline;methyl (3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylate;methyl (2S)-piperazine-2-carboxylate;prop-2-enoyl chloride;hydroxide;hydrate;hydrochloride

C127H137Cl13LiN21O21 — CID 167594261

About lithium;1-O-tert-butyl 3-O-methyl (3S)-piperazine-1,3-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxamide;(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid;(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide;4,7-dichloro-6-(4-chlorophenyl)quinazoline;methyl (3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylate;methyl (2S)-piperazine-2-carboxylate;prop-2-enoyl chloride;hydroxide;hydrate;hydrochloride

lithium;1-O-tert-butyl 3-O-methyl (3S)-piperazine-1,3-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxamide;(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid;(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide;4,7-dichloro-6-(4-chlorophenyl)quinazoline;methyl (3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylate;methyl (2S)-piperazine-2-carboxylate;prop-2-enoyl chloride;hydroxide;hydrate;hydrochloride (PubChem CID 167594261) has the molecular formula C127H137Cl13LiN21O21 and a molecular weight of 2761.45 g/mol. Its IUPAC name is lithium;1-O-tert-butyl 3-O-methyl (3S)-piperazine-1,3-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxamide;(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid;(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide;4,7-dichloro-6-(4-chlorophenyl)quinazoline;methyl (3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylate;methyl (2S)-piperazine-2-carboxylate;prop-2-enoyl chloride;hydroxide;hydrate;hydrochloride.

Molecular Properties

• Compound Name: lithium;1-O-tert-butyl 3-O-methyl (3S)-piperazine-1,3-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxamide;(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid;(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide;4,7-dichloro-6-(4-chlorophenyl)quinazoline;methyl (3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylate;methyl (2S)-piperazine-2-carboxylate;prop-2-enoyl chloride;hydroxide;hydrate;hydrochloride
• PubChem CID: 167594261
• Molecular Formula: C127H137Cl13LiN21O21
• Molecular Weight: 2761.45 g/mol
• Exact Mass: 2753.64
• IUPAC Name: lithium;1-O-tert-butyl 3-O-methyl (3S)-piperazine-1,3-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxamide;(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid;(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide;4,7-dichloro-6-(4-chlorophenyl)quinazoline;methyl (3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylate;methyl (2S)-piperazine-2-carboxylate;prop-2-enoyl chloride;hydroxide;hydrate;hydrochloride
• SMILES: C=CC(=O)Cl.C=CC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)C[C@H]1C(N)=O.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCN1.COC(=O)[C@@H]1CNCCN1.COC(=O)[C@H]1CCCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)C1.Cl.Clc1ccc(-c2cc3c(Cl)ncnc3cc2Cl)cc1.NC(=O)[C@H]1CCCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)C1.O.O=C(O)[C@H]1CCCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)C1.[Li+].[OH-]
• InChI: InChI=1S/C22H19Cl2N5O2.C21H19Cl2N3O2.C20H18Cl2N4O.C20H17Cl2N3O2.C14H7Cl3N2.C11H20N2O4.C10H18O5.C6H12N2O2.C3H3ClO.ClH.Li.2H2O/c1-2-20(30)29-8-7-28(11-19(29)21(25)31)22-16-9-15(13-3-5-14(23)6-4-13)17(24)10-18(16)26-12-27-22;1-28-21(27)14-3-2-8-26(11-14)20-17-9-16(13-4-6-15(22)7-5-13)18(23)10-19(17)24-12-25-20;21-14-5-3-12(4-6-14)15-8-16-18(9-17(15)22)24-11-25-20(16)26-7-1-2-13(10-26)19(23)27;21-14-5-3-12(4-6-14)15-8-16-18(9-17(15)22)23-11-24-19(16)25-7-1-2-13(10-25)20(26)27;15-9-3-1-8(2-4-9)10-5-11-13(6-12(10)16)18-7-19-14(11)17;1-11(2,3)17-10(15)13-6-5-12-8(7-13)9(14)16-4;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-10-6(9)5-4-7-2-3-8-5;1-2-3(4)5;;;;/h2-6,9-10,12,19H,1,7-8,11H2,(H2,25,31);4-7,9-10,12,14H,2-3,8,11H2,1H3;3-6,8-9,11,13H,1-2,7,10H2,(H2,23,27);3-6,8-9,11,13H,1-2,7,10H2,(H,26,27);1-7H;8,12H,5-7H2,1-4H3;1-6H3;5,7-8H,2-4H2,1H3;2H,1H2;1H;;2*1H2/q;;;;;;;;;;+1;;/p-1/t19-;14-;2*13-;;8-;;5-;;;;;/m0000.0.0...../s1
• InChIKey: WPFGECFOTOAECW-DYXYZMSNSA-M
• XLogP: 22.08
• TPSA: 570.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 36
• Rotatable Bonds: 17
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2761.45
LogP ≤ 5	22.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;1-O-tert-butyl 3-O-methyl (3S)-piperazine-1,3-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxamide;(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid;(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide;4,7-dichloro-6-(4-chlorophenyl)quinazoline;methyl (3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylate;methyl (2S)-piperazine-2-carboxylate;prop-2-enoyl chloride;hydroxide;hydrate;hydrochloride?

The IUPAC name of lithium;1-O-tert-butyl 3-O-methyl (3S)-piperazine-1,3-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxamide;(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid;(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide;4,7-dichloro-6-(4-chlorophenyl)quinazoline;methyl (3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylate;methyl (2S)-piperazine-2-carboxylate;prop-2-enoyl chloride;hydroxide;hydrate;hydrochloride (CID 167594261) is lithium;1-O-tert-butyl 3-O-methyl (3S)-piperazine-1,3-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxamide;(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid;(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide;4,7-dichloro-6-(4-chlorophenyl)quinazoline;methyl (3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylate;methyl (2S)-piperazine-2-carboxylate;prop-2-enoyl chloride;hydroxide;hydrate;hydrochloride.

What is the SMILES notation for lithium;1-O-tert-butyl 3-O-methyl (3S)-piperazine-1,3-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxamide;(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid;(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide;4,7-dichloro-6-(4-chlorophenyl)quinazoline;methyl (3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylate;methyl (2S)-piperazine-2-carboxylate;prop-2-enoyl chloride;hydroxide;hydrate;hydrochloride?

The canonical SMILES for lithium;1-O-tert-butyl 3-O-methyl (3S)-piperazine-1,3-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxamide;(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid;(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide;4,7-dichloro-6-(4-chlorophenyl)quinazoline;methyl (3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylate;methyl (2S)-piperazine-2-carboxylate;prop-2-enoyl chloride;hydroxide;hydrate;hydrochloride is C=CC(=O)Cl.C=CC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)C[C@H]1C(N)=O.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCN1.COC(=O)[C@@H]1CNCCN1.COC(=O)[C@H]1CCCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)C1.Cl.Clc1ccc(-c2cc3c(Cl)ncnc3cc2Cl)cc1.NC(=O)[C@H]1CCCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)C1.O.O=C(O)[C@H]1CCCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)C1.[Li+].[OH-].

What is the InChIKey of lithium;1-O-tert-butyl 3-O-methyl (3S)-piperazine-1,3-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxamide;(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid;(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide;4,7-dichloro-6-(4-chlorophenyl)quinazoline;methyl (3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylate;methyl (2S)-piperazine-2-carboxylate;prop-2-enoyl chloride;hydroxide;hydrate;hydrochloride?

The InChIKey is WPFGECFOTOAECW-DYXYZMSNSA-M. The full InChI is InChI=1S/C22H19Cl2N5O2.C21H19Cl2N3O2.C20H18Cl2N4O.C20H17Cl2N3O2.C14H7Cl3N2.C11H20N2O4.C10H18O5.C6H12N2O2.C3H3ClO.ClH.Li.2H2O/c1-2-20(30)29-8-7-28(11-19(29)21(25)31)22-16-9-15(13-3-5-14(23)6-4-13)17(24)10-18(16)26-12-27-22;1-28-21(27)14-3-2-8-26(11-14)20-17-9-16(13-4-6-15(22)7-5-13)18(23)10-19(17)24-12-25-20;21-14-5-3-12(4-6-14)15-8-16-18(9-17(15)22)24-11-25-20(16)26-7-1-2-13(10-26)19(23)27;21-14-5-3-12(4-6-14)15-8-16-18(9-17(15)22)23-11-24-19(16)25-7-1-2-13(10-25)20(26)27;15-9-3-1-8(2-4-9)10-5-11-13(6-12(10)16)18-7-19-14(11)17;1-11(2,3)17-10(15)13-6-5-12-8(7-13)9(14)16-4;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-10-6(9)5-4-7-2-3-8-5;1-2-3(4)5;;;;/h2-6,9-10,12,19H,1,7-8,11H2,(H2,25,31);4-7,9-10,12,14H,2-3,8,11H2,1H3;3-6,8-9,11,13H,1-2,7,10H2,(H2,23,27);3-6,8-9,11,13H,1-2,7,10H2,(H,26,27);1-7H;8,12H,5-7H2,1-4H3;1-6H3;5,7-8H,2-4H2,1H3;2H,1H2;1H;;2*1H2/q;;;;;;;;;;+1;;/p-1/t19-;14-;2*13-;;8-;;5-;;;;;/m0000.0.0...../s1.

What are the key properties of lithium;1-O-tert-butyl 3-O-methyl (3S)-piperazine-1,3-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxamide;(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid;(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide;4,7-dichloro-6-(4-chlorophenyl)quinazoline;methyl (3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylate;methyl (2S)-piperazine-2-carboxylate;prop-2-enoyl chloride;hydroxide;hydrate;hydrochloride?

lithium;1-O-tert-butyl 3-O-methyl (3S)-piperazine-1,3-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxamide;(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid;(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide;4,7-dichloro-6-(4-chlorophenyl)quinazoline;methyl (3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylate;methyl (2S)-piperazine-2-carboxylate;prop-2-enoyl chloride;hydroxide;hydrate;hydrochloride has a molecular weight of 2761.45 g/mol, XLogP of 22.08, 17 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;1-O-tert-butyl 3-O-methyl (3S)-piperazine-1,3-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxamide;(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid;(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide;4,7-dichloro-6-(4-chlorophenyl)quinazoline;methyl (3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylate;methyl (2S)-piperazine-2-carboxylate;prop-2-enoyl chloride;hydroxide;hydrate;hydrochloride is sourced from PubChem (CID 167594261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).