lithium;alumane;1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;1-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-[(dimethylamino)methyl]piperazin-1-yl]prop-2-en-1-one;1-[1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidin-3-yl]-N,N-dimethylmethanamine;ditert-butyl 2-(dimethylcarbamoyl)piperazine-1,4-dicarboxylate;4,7-dichloro-6-(4-chlorophenyl)quinazoline;bis(N,N-dimethylpiperidine-3-carboxamide);hydride;oxolane;propane;prop-2-enoyl chloride;hydrochloride

C118H169AlCl9LiN20O16 — CID 159394652

About lithium;alumane;1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;1-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-[(dimethylamino)methyl]piperazin-1-yl]prop-2-en-1-one;1-[1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidin-3-yl]-N,N-dimethylmethanamine;ditert-butyl 2-(dimethylcarbamoyl)piperazine-1,4-dicarboxylate;4,7-dichloro-6-(4-chlorophenyl)quinazoline;bis(N,N-dimethylpiperidine-3-carboxamide);hydride;oxolane;propane;prop-2-enoyl chloride;hydrochloride

lithium;alumane;1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;1-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-[(dimethylamino)methyl]piperazin-1-yl]prop-2-en-1-one;1-[1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidin-3-yl]-N,N-dimethylmethanamine;ditert-butyl 2-(dimethylcarbamoyl)piperazine-1,4-dicarboxylate;4,7-dichloro-6-(4-chlorophenyl)quinazoline;bis(N,N-dimethylpiperidine-3-carboxamide);hydride;oxolane;propane;prop-2-enoyl chloride;hydrochloride (PubChem CID 159394652) has the molecular formula C118H169AlCl9LiN20O16 and a molecular weight of 2476.77 g/mol. Its IUPAC name is lithium;alumane;1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;1-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-[(dimethylamino)methyl]piperazin-1-yl]prop-2-en-1-one;1-[1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidin-3-yl]-N,N-dimethylmethanamine;ditert-butyl 2-(dimethylcarbamoyl)piperazine-1,4-dicarboxylate;4,7-dichloro-6-(4-chlorophenyl)quinazoline;bis(N,N-dimethylpiperidine-3-carboxamide);hydride;oxolane;propane;prop-2-enoyl chloride;hydrochloride.

Molecular Properties

• Compound Name: lithium;alumane;1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;1-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-[(dimethylamino)methyl]piperazin-1-yl]prop-2-en-1-one;1-[1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidin-3-yl]-N,N-dimethylmethanamine;ditert-butyl 2-(dimethylcarbamoyl)piperazine-1,4-dicarboxylate;4,7-dichloro-6-(4-chlorophenyl)quinazoline;bis(N,N-dimethylpiperidine-3-carboxamide);hydride;oxolane;propane;prop-2-enoyl chloride;hydrochloride
• PubChem CID: 159394652
• Molecular Formula: C118H169AlCl9LiN20O16
• Molecular Weight: 2476.77 g/mol
• Exact Mass: 2471.02
• IUPAC Name: lithium;alumane;1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;1-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-[(dimethylamino)methyl]piperazin-1-yl]prop-2-en-1-one;1-[1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidin-3-yl]-N,N-dimethylmethanamine;ditert-butyl 2-(dimethylcarbamoyl)piperazine-1,4-dicarboxylate;4,7-dichloro-6-(4-chlorophenyl)quinazoline;bis(N,N-dimethylpiperidine-3-carboxamide);hydride;oxolane;propane;prop-2-enoyl chloride;hydrochloride
• SMILES: C1CCOC1.C=CC(=O)Cl.C=CC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CC1CN(C)C.CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C(C(=O)O)C1.CCC.CN(C)C(=O)C1CCCNC1.CN(C)C(=O)C1CCCNC1.CN(C)C(=O)C1CN(C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C.CN(C)CC1CCCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)C1.Cl.Clc1ccc(-c2cc3c(Cl)ncnc3cc2Cl)cc1.[AlH3].[H-].[Li+]
• InChI: InChI=1S/C24H25Cl2N5O.C22H24Cl2N4.C17H31N3O5.C15H26N2O6.C14H7Cl3N2.2C8H16N2O.C4H8O.C3H3ClO.C3H8.Al.ClH.Li.4H/c1-4-23(32)31-10-9-30(14-18(31)13-29(2)3)24-20-11-19(16-5-7-17(25)8-6-16)21(26)12-22(20)27-15-28-24;1-27(2)12-15-4-3-9-28(13-15)22-19-10-18(16-5-7-17(23)8-6-16)20(24)11-21(19)25-14-26-22;1-16(2,3)24-14(22)19-9-10-20(15(23)25-17(4,5)6)12(11-19)13(21)18(7)8;1-14(2,3)22-12(20)16-7-8-17(10(9-16)11(18)19)13(21)23-15(4,5)6;15-9-3-1-8(2-4-9)10-5-11-13(6-12(10)16)18-7-19-14(11)17;2*1-10(2)8(11)7-4-3-5-9-6-7;1-2-4-5-3-1;1-2-3(4)5;1-3-2;;;;;;;/h4-8,11-12,15,18H,1,9-10,13-14H2,2-3H3;5-8,10-11,14-15H,3-4,9,12-13H2,1-2H3;12H,9-11H2,1-8H3;10H,7-9H2,1-6H3,(H,18,19);1-7H;2*7,9H,3-6H2,1-2H3;1-4H2;2H,1H2;3H2,1-2H3;;1H;;;;;/q;;;;;;;;;;;;+1;;;;-1
• InChIKey: JTTLVPNHVXZEEF-UHFFFAOYSA-N
• XLogP: 18.52
• TPSA: 377.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 15
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2476.77
LogP ≤ 5	18.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;alumane;1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;1-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-[(dimethylamino)methyl]piperazin-1-yl]prop-2-en-1-one;1-[1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidin-3-yl]-N,N-dimethylmethanamine;ditert-butyl 2-(dimethylcarbamoyl)piperazine-1,4-dicarboxylate;4,7-dichloro-6-(4-chlorophenyl)quinazoline;bis(N,N-dimethylpiperidine-3-carboxamide);hydride;oxolane;propane;prop-2-enoyl chloride;hydrochloride?

The IUPAC name of lithium;alumane;1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;1-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-[(dimethylamino)methyl]piperazin-1-yl]prop-2-en-1-one;1-[1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidin-3-yl]-N,N-dimethylmethanamine;ditert-butyl 2-(dimethylcarbamoyl)piperazine-1,4-dicarboxylate;4,7-dichloro-6-(4-chlorophenyl)quinazoline;bis(N,N-dimethylpiperidine-3-carboxamide);hydride;oxolane;propane;prop-2-enoyl chloride;hydrochloride (CID 159394652) is lithium;alumane;1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;1-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-[(dimethylamino)methyl]piperazin-1-yl]prop-2-en-1-one;1-[1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidin-3-yl]-N,N-dimethylmethanamine;ditert-butyl 2-(dimethylcarbamoyl)piperazine-1,4-dicarboxylate;4,7-dichloro-6-(4-chlorophenyl)quinazoline;bis(N,N-dimethylpiperidine-3-carboxamide);hydride;oxolane;propane;prop-2-enoyl chloride;hydrochloride.

What is the SMILES notation for lithium;alumane;1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;1-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-[(dimethylamino)methyl]piperazin-1-yl]prop-2-en-1-one;1-[1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidin-3-yl]-N,N-dimethylmethanamine;ditert-butyl 2-(dimethylcarbamoyl)piperazine-1,4-dicarboxylate;4,7-dichloro-6-(4-chlorophenyl)quinazoline;bis(N,N-dimethylpiperidine-3-carboxamide);hydride;oxolane;propane;prop-2-enoyl chloride;hydrochloride?

The canonical SMILES for lithium;alumane;1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;1-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-[(dimethylamino)methyl]piperazin-1-yl]prop-2-en-1-one;1-[1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidin-3-yl]-N,N-dimethylmethanamine;ditert-butyl 2-(dimethylcarbamoyl)piperazine-1,4-dicarboxylate;4,7-dichloro-6-(4-chlorophenyl)quinazoline;bis(N,N-dimethylpiperidine-3-carboxamide);hydride;oxolane;propane;prop-2-enoyl chloride;hydrochloride is C1CCOC1.C=CC(=O)Cl.C=CC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CC1CN(C)C.CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C(C(=O)O)C1.CCC.CN(C)C(=O)C1CCCNC1.CN(C)C(=O)C1CCCNC1.CN(C)C(=O)C1CN(C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C.CN(C)CC1CCCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)C1.Cl.Clc1ccc(-c2cc3c(Cl)ncnc3cc2Cl)cc1.[AlH3].[H-].[Li+].

What is the InChIKey of lithium;alumane;1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;1-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-[(dimethylamino)methyl]piperazin-1-yl]prop-2-en-1-one;1-[1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidin-3-yl]-N,N-dimethylmethanamine;ditert-butyl 2-(dimethylcarbamoyl)piperazine-1,4-dicarboxylate;4,7-dichloro-6-(4-chlorophenyl)quinazoline;bis(N,N-dimethylpiperidine-3-carboxamide);hydride;oxolane;propane;prop-2-enoyl chloride;hydrochloride?

The InChIKey is JTTLVPNHVXZEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N5O.C22H24Cl2N4.C17H31N3O5.C15H26N2O6.C14H7Cl3N2.2C8H16N2O.C4H8O.C3H3ClO.C3H8.Al.ClH.Li.4H/c1-4-23(32)31-10-9-30(14-18(31)13-29(2)3)24-20-11-19(16-5-7-17(25)8-6-16)21(26)12-22(20)27-15-28-24;1-27(2)12-15-4-3-9-28(13-15)22-19-10-18(16-5-7-17(23)8-6-16)20(24)11-21(19)25-14-26-22;1-16(2,3)24-14(22)19-9-10-20(15(23)25-17(4,5)6)12(11-19)13(21)18(7)8;1-14(2,3)22-12(20)16-7-8-17(10(9-16)11(18)19)13(21)23-15(4,5)6;15-9-3-1-8(2-4-9)10-5-11-13(6-12(10)16)18-7-19-14(11)17;2*1-10(2)8(11)7-4-3-5-9-6-7;1-2-4-5-3-1;1-2-3(4)5;1-3-2;;;;;;;/h4-8,11-12,15,18H,1,9-10,13-14H2,2-3H3;5-8,10-11,14-15H,3-4,9,12-13H2,1-2H3;12H,9-11H2,1-8H3;10H,7-9H2,1-6H3,(H,18,19);1-7H;2*7,9H,3-6H2,1-2H3;1-4H2;2H,1H2;3H2,1-2H3;;1H;;;;;/q;;;;;;;;;;;;+1;;;;-1.

What are the key properties of lithium;alumane;1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;1-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-[(dimethylamino)methyl]piperazin-1-yl]prop-2-en-1-one;1-[1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidin-3-yl]-N,N-dimethylmethanamine;ditert-butyl 2-(dimethylcarbamoyl)piperazine-1,4-dicarboxylate;4,7-dichloro-6-(4-chlorophenyl)quinazoline;bis(N,N-dimethylpiperidine-3-carboxamide);hydride;oxolane;propane;prop-2-enoyl chloride;hydrochloride?

lithium;alumane;1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;1-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-[(dimethylamino)methyl]piperazin-1-yl]prop-2-en-1-one;1-[1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidin-3-yl]-N,N-dimethylmethanamine;ditert-butyl 2-(dimethylcarbamoyl)piperazine-1,4-dicarboxylate;4,7-dichloro-6-(4-chlorophenyl)quinazoline;bis(N,N-dimethylpiperidine-3-carboxamide);hydride;oxolane;propane;prop-2-enoyl chloride;hydrochloride has a molecular weight of 2476.77 g/mol, XLogP of 18.52, 15 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;alumane;1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;1-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-[(dimethylamino)methyl]piperazin-1-yl]prop-2-en-1-one;1-[1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidin-3-yl]-N,N-dimethylmethanamine;ditert-butyl 2-(dimethylcarbamoyl)piperazine-1,4-dicarboxylate;4,7-dichloro-6-(4-chlorophenyl)quinazoline;bis(N,N-dimethylpiperidine-3-carboxamide);hydride;oxolane;propane;prop-2-enoyl chloride;hydrochloride is sourced from PubChem (CID 159394652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).