sodium;tert-butyl 2-[[(3-amino-3-oxopropyl)-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazole-1-carboxylate;tert-butyl 2-(chloromethyl)benzimidazole-1-carboxylate;methane;methanol;(8S)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-5,6,7,8-tetrahydroquinolin-8-amine;3-[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanamide;3-[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanoic acid;methyl 3-[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanoate;methyl prop-2-enoate;3-[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanamide;hydroxide

C140H189ClN19NaO20 — CID 158516373

About sodium;tert-butyl 2-[[(3-amino-3-oxopropyl)-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazole-1-carboxylate;tert-butyl 2-(chloromethyl)benzimidazole-1-carboxylate;methane;methanol;(8S)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-5,6,7,8-tetrahydroquinolin-8-amine;3-[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanamide;3-[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanoic acid;methyl 3-[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanoate;methyl prop-2-enoate;3-[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanamide;hydroxide

sodium;tert-butyl 2-[[(3-amino-3-oxopropyl)-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazole-1-carboxylate;tert-butyl 2-(chloromethyl)benzimidazole-1-carboxylate;methane;methanol;(8S)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-5,6,7,8-tetrahydroquinolin-8-amine;3-[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanamide;3-[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanoic acid;methyl 3-[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanoate;methyl prop-2-enoate;3-[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanamide;hydroxide (PubChem CID 158516373) has the molecular formula C140H189ClN19NaO20 and a molecular weight of 2516.61 g/mol. Its IUPAC name is sodium;tert-butyl 2-[[(3-amino-3-oxopropyl)-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazole-1-carboxylate;tert-butyl 2-(chloromethyl)benzimidazole-1-carboxylate;methane;methanol;(8S)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-5,6,7,8-tetrahydroquinolin-8-amine;3-[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanamide;3-[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanoic acid;methyl 3-[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanoate;methyl prop-2-enoate;3-[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanamide;hydroxide.

Molecular Properties

• Compound Name: sodium;tert-butyl 2-[[(3-amino-3-oxopropyl)-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazole-1-carboxylate;tert-butyl 2-(chloromethyl)benzimidazole-1-carboxylate;methane;methanol;(8S)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-5,6,7,8-tetrahydroquinolin-8-amine;3-[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanamide;3-[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanoic acid;methyl 3-[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanoate;methyl prop-2-enoate;3-[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanamide;hydroxide
• PubChem CID: 158516373
• Molecular Formula: C140H189ClN19NaO20
• Molecular Weight: 2516.61 g/mol
• Exact Mass: 2514.39
• IUPAC Name: sodium;tert-butyl 2-[[(3-amino-3-oxopropyl)-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazole-1-carboxylate;tert-butyl 2-(chloromethyl)benzimidazole-1-carboxylate;methane;methanol;(8S)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-5,6,7,8-tetrahydroquinolin-8-amine;3-[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanamide;3-[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanoic acid;methyl 3-[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanoate;methyl prop-2-enoate;3-[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanamide;hydroxide
• SMILES: C.C.C=CC(=O)OC.CC(C)(C)OC(=O)n1c(CCl)nc2ccccc21.CC(C)(C)OC(=O)n1c(CN(CCC(N)=O)[C@H]2CCCc3cccnc32)nc2ccccc21.CO.CO.COC(=O)CCN([C@@H](C)c1ccc(OC)cc1)[C@H]1CCCc2cccnc21.COc1ccc([C@H](C)N(CCC(=O)O)[C@H]2CCCc3cccnc32)cc1.COc1ccc([C@H](C)N(CCC(N)=O)[C@H]2CCCc3cccnc32)cc1.COc1ccc([C@H](C)N[C@H]2CCCc3cccnc32)cc1.NC(=O)CCN[C@H]1CCCc2cccnc21.[Na+].[OH-]
• InChI: InChI=1S/C25H31N5O3.C22H28N2O3.C21H27N3O2.C21H26N2O3.C18H22N2O.C13H15ClN2O2.C12H17N3O.C4H6O2.2CH4O.2CH4.Na.H2O/c1-25(2,3)33-24(32)30-19-11-5-4-10-18(19)28-22(30)16-29(15-13-21(26)31)20-12-6-8-17-9-7-14-27-23(17)20;1-16(17-9-11-19(26-2)12-10-17)24(15-13-21(25)27-3)20-8-4-6-18-7-5-14-23-22(18)20;1-15(16-8-10-18(26-2)11-9-16)24(14-12-20(22)25)19-7-3-5-17-6-4-13-23-21(17)19;1-15(16-8-10-18(26-2)11-9-16)23(14-12-20(24)25)19-7-3-5-17-6-4-13-22-21(17)19;1-13(14-8-10-16(21-2)11-9-14)20-17-7-3-5-15-6-4-12-19-18(15)17;1-13(2,3)18-12(17)16-10-7-5-4-6-9(10)15-11(16)8-14;13-11(16)6-8-14-10-5-1-3-9-4-2-7-15-12(9)10;1-3-4(5)6-2;2*1-2;;;;/h4-5,7,9-11,14,20H,6,8,12-13,15-16H2,1-3H3,(H2,26,31);5,7,9-12,14,16,20H,4,6,8,13,15H2,1-3H3;4,6,8-11,13,15,19H,3,5,7,12,14H2,1-2H3,(H2,22,25);4,6,8-11,13,15,19H,3,5,7,12,14H2,1-2H3,(H,24,25);4,6,8-13,17,20H,3,5,7H2,1-2H3;4-7H,8H2,1-3H3;2,4,7,10,14H,1,3,5-6,8H2,(H2,13,16);3H,1H2,2H3;2*2H,1H3;2*1H4;;1H2/q;;;;;;;;;;;;+1;/p-1/t20-;16-,20-;2*15-,19-;13-,17-;;10-;;;;;;;/m00000.0......./s1
• InChIKey: HLRFOMYJPXJULR-XYURLAHJSA-M
• XLogP: 21.44
• TPSA: 529.15 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 35
• Rotatable Bonds: 37
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2516.61
LogP ≤ 5	21.44
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl 2-[[(3-amino-3-oxopropyl)-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazole-1-carboxylate;tert-butyl 2-(chloromethyl)benzimidazole-1-carboxylate;methane;methanol;(8S)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-5,6,7,8-tetrahydroquinolin-8-amine;3-[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanamide;3-[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanoic acid;methyl 3-[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanoate;methyl prop-2-enoate;3-[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanamide;hydroxide?

The IUPAC name of sodium;tert-butyl 2-[[(3-amino-3-oxopropyl)-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazole-1-carboxylate;tert-butyl 2-(chloromethyl)benzimidazole-1-carboxylate;methane;methanol;(8S)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-5,6,7,8-tetrahydroquinolin-8-amine;3-[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanamide;3-[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanoic acid;methyl 3-[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanoate;methyl prop-2-enoate;3-[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanamide;hydroxide (CID 158516373) is sodium;tert-butyl 2-[[(3-amino-3-oxopropyl)-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazole-1-carboxylate;tert-butyl 2-(chloromethyl)benzimidazole-1-carboxylate;methane;methanol;(8S)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-5,6,7,8-tetrahydroquinolin-8-amine;3-[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanamide;3-[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanoic acid;methyl 3-[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanoate;methyl prop-2-enoate;3-[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanamide;hydroxide.

What is the SMILES notation for sodium;tert-butyl 2-[[(3-amino-3-oxopropyl)-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazole-1-carboxylate;tert-butyl 2-(chloromethyl)benzimidazole-1-carboxylate;methane;methanol;(8S)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-5,6,7,8-tetrahydroquinolin-8-amine;3-[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanamide;3-[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanoic acid;methyl 3-[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanoate;methyl prop-2-enoate;3-[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanamide;hydroxide?

The canonical SMILES for sodium;tert-butyl 2-[[(3-amino-3-oxopropyl)-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazole-1-carboxylate;tert-butyl 2-(chloromethyl)benzimidazole-1-carboxylate;methane;methanol;(8S)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-5,6,7,8-tetrahydroquinolin-8-amine;3-[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanamide;3-[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanoic acid;methyl 3-[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanoate;methyl prop-2-enoate;3-[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanamide;hydroxide is C.C.C=CC(=O)OC.CC(C)(C)OC(=O)n1c(CCl)nc2ccccc21.CC(C)(C)OC(=O)n1c(CN(CCC(N)=O)[C@H]2CCCc3cccnc32)nc2ccccc21.CO.CO.COC(=O)CCN([C@@H](C)c1ccc(OC)cc1)[C@H]1CCCc2cccnc21.COc1ccc([C@H](C)N(CCC(=O)O)[C@H]2CCCc3cccnc32)cc1.COc1ccc([C@H](C)N(CCC(N)=O)[C@H]2CCCc3cccnc32)cc1.COc1ccc([C@H](C)N[C@H]2CCCc3cccnc32)cc1.NC(=O)CCN[C@H]1CCCc2cccnc21.[Na+].[OH-].

What is the InChIKey of sodium;tert-butyl 2-[[(3-amino-3-oxopropyl)-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazole-1-carboxylate;tert-butyl 2-(chloromethyl)benzimidazole-1-carboxylate;methane;methanol;(8S)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-5,6,7,8-tetrahydroquinolin-8-amine;3-[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanamide;3-[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanoic acid;methyl 3-[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanoate;methyl prop-2-enoate;3-[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanamide;hydroxide?

The InChIKey is HLRFOMYJPXJULR-XYURLAHJSA-M. The full InChI is InChI=1S/C25H31N5O3.C22H28N2O3.C21H27N3O2.C21H26N2O3.C18H22N2O.C13H15ClN2O2.C12H17N3O.C4H6O2.2CH4O.2CH4.Na.H2O/c1-25(2,3)33-24(32)30-19-11-5-4-10-18(19)28-22(30)16-29(15-13-21(26)31)20-12-6-8-17-9-7-14-27-23(17)20;1-16(17-9-11-19(26-2)12-10-17)24(15-13-21(25)27-3)20-8-4-6-18-7-5-14-23-22(18)20;1-15(16-8-10-18(26-2)11-9-16)24(14-12-20(22)25)19-7-3-5-17-6-4-13-23-21(17)19;1-15(16-8-10-18(26-2)11-9-16)23(14-12-20(24)25)19-7-3-5-17-6-4-13-22-21(17)19;1-13(14-8-10-16(21-2)11-9-14)20-17-7-3-5-15-6-4-12-19-18(15)17;1-13(2,3)18-12(17)16-10-7-5-4-6-9(10)15-11(16)8-14;13-11(16)6-8-14-10-5-1-3-9-4-2-7-15-12(9)10;1-3-4(5)6-2;2*1-2;;;;/h4-5,7,9-11,14,20H,6,8,12-13,15-16H2,1-3H3,(H2,26,31);5,7,9-12,14,16,20H,4,6,8,13,15H2,1-3H3;4,6,8-11,13,15,19H,3,5,7,12,14H2,1-2H3,(H2,22,25);4,6,8-11,13,15,19H,3,5,7,12,14H2,1-2H3,(H,24,25);4,6,8-13,17,20H,3,5,7H2,1-2H3;4-7H,8H2,1-3H3;2,4,7,10,14H,1,3,5-6,8H2,(H2,13,16);3H,1H2,2H3;2*2H,1H3;2*1H4;;1H2/q;;;;;;;;;;;;+1;/p-1/t20-;16-,20-;2*15-,19-;13-,17-;;10-;;;;;;;/m00000.0......./s1.

What are the key properties of sodium;tert-butyl 2-[[(3-amino-3-oxopropyl)-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazole-1-carboxylate;tert-butyl 2-(chloromethyl)benzimidazole-1-carboxylate;methane;methanol;(8S)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-5,6,7,8-tetrahydroquinolin-8-amine;3-[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanamide;3-[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanoic acid;methyl 3-[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanoate;methyl prop-2-enoate;3-[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanamide;hydroxide?

sodium;tert-butyl 2-[[(3-amino-3-oxopropyl)-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazole-1-carboxylate;tert-butyl 2-(chloromethyl)benzimidazole-1-carboxylate;methane;methanol;(8S)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-5,6,7,8-tetrahydroquinolin-8-amine;3-[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanamide;3-[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanoic acid;methyl 3-[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanoate;methyl prop-2-enoate;3-[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanamide;hydroxide has a molecular weight of 2516.61 g/mol, XLogP of 21.44, 37 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;tert-butyl 2-[[(3-amino-3-oxopropyl)-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazole-1-carboxylate;tert-butyl 2-(chloromethyl)benzimidazole-1-carboxylate;methane;methanol;(8S)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-5,6,7,8-tetrahydroquinolin-8-amine;3-[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanamide;3-[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanoic acid;methyl 3-[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanoate;methyl prop-2-enoate;3-[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanamide;hydroxide is sourced from PubChem (CID 158516373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).