lithium;1-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperidine-4-carboxylate;[1-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperidin-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone;methane;1-(2-methylphenyl)piperazine;hydrochloride

C59H78ClLiN8O7 — CID 160831083

IUPAClithium;1-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperidine-4-carboxylate;[1-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperidin-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone;methane;1-(2-methylphenyl)piperazine;hydrochloride
SMILESC.Cc1ccccc1N1CCN(C(=O)C2CCN(C[C@@H](O)COc3cccc4ncccc34)CC2)CC1.Cc1ccccc1N1CCNCC1.Cl.O=C([O-])C1CCN(C[C@@H](O)COc2cccc3ncccc23)CC1.[Li+]
InChIInChI=1S/C29H36N4O3.C18H22N2O4.C11H16N2.CH4.ClH.Li/c1-22-6-2-3-9-27(22)32-16-18-33(19-17-32)29(35)23-11-14-31(15-12-23)20-24(34)21-36-28-10-4-8-26-25(28)7-5-13-30-26;21-14(11-20-9-6-13(7-10-20)18(22)23)12-24-17-5-1-4-16-15(17)3-2-8-19-16;1-10-4-2-3-5-11(10)13-8-6-12-7-9-13;;;/h2-10,13,23-24,34H,11-12,14-21H2,1H3;1-5,8,13-14,21H,6-7,9-12H2,(H,22,23);2-5,12H,6-9H2,1H3;1H4;1H;/q;;;;;+1/p-1/t24-;14-;;;;/m11..../s1
InChIKeyDSVKDDYYXUEBOS-GAVYFRJMSA-M
MW1053.72 g/mol
LogP3.25
Rot. Bonds14

About lithium;1-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperidine-4-carboxylate;[1-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperidin-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone;methane;1-(2-methylphenyl)piperazine;hydrochloride

lithium;1-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperidine-4-carboxylate;[1-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperidin-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone;methane;1-(2-methylphenyl)piperazine;hydrochloride (PubChem CID 160831083) has the molecular formula C59H78ClLiN8O7 and a molecular weight of 1053.72 g/mol. Its IUPAC name is lithium;1-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperidine-4-carboxylate;[1-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperidin-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone;methane;1-(2-methylphenyl)piperazine;hydrochloride.

Molecular Properties

Compound Namelithium;1-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperidine-4-carboxylate;[1-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperidin-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone;methane;1-(2-methylphenyl)piperazine;hydrochloride
PubChem CID160831083
Molecular FormulaC59H78ClLiN8O7
Molecular Weight1053.72 g/mol
Exact Mass1052.58
IUPAC Namelithium;1-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperidine-4-carboxylate;[1-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperidin-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone;methane;1-(2-methylphenyl)piperazine;hydrochloride
SMILESC.Cc1ccccc1N1CCN(C(=O)C2CCN(C[C@@H](O)COc3cccc4ncccc34)CC2)CC1.Cc1ccccc1N1CCNCC1.Cl.O=C([O-])C1CCN(C[C@@H](O)COc2cccc3ncccc23)CC1.[Li+]
InChIInChI=1S/C29H36N4O3.C18H22N2O4.C11H16N2.CH4.ClH.Li/c1-22-6-2-3-9-27(22)32-16-18-33(19-17-32)29(35)23-11-14-31(15-12-23)20-24(34)21-36-28-10-4-8-26-25(28)7-5-13-30-26;21-14(11-20-9-6-13(7-10-20)18(22)23)12-24-17-5-1-4-16-15(17)3-2-8-19-16;1-10-4-2-3-5-11(10)13-8-6-12-7-9-13;;;/h2-10,13,23-24,34H,11-12,14-21H2,1H3;1-5,8,13-14,21H,6-7,9-12H2,(H,22,23);2-5,12H,6-9H2,1H3;1H4;1H;/q;;;;;+1/p-1/t24-;14-;;;;/m11..../s1
InChIKeyDSVKDDYYXUEBOS-GAVYFRJMSA-M
XLogP3.25
TPSA170.13 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001053.72
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze lithium;1-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperidine-4-carboxylate;[1-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperidin-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone;methane;1-(2-methylphenyl)piperazine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;1-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperidine-4-carboxylate;[1-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperidin-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone;methane;1-(2-methylphenyl)piperazine;hydrochloride?
The IUPAC name of lithium;1-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperidine-4-carboxylate;[1-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperidin-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone;methane;1-(2-methylphenyl)piperazine;hydrochloride (CID 160831083) is lithium;1-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperidine-4-carboxylate;[1-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperidin-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone;methane;1-(2-methylphenyl)piperazine;hydrochloride.
What is the SMILES notation for lithium;1-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperidine-4-carboxylate;[1-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperidin-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone;methane;1-(2-methylphenyl)piperazine;hydrochloride?
The canonical SMILES for lithium;1-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperidine-4-carboxylate;[1-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperidin-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone;methane;1-(2-methylphenyl)piperazine;hydrochloride is C.Cc1ccccc1N1CCN(C(=O)C2CCN(C[C@@H](O)COc3cccc4ncccc34)CC2)CC1.Cc1ccccc1N1CCNCC1.Cl.O=C([O-])C1CCN(C[C@@H](O)COc2cccc3ncccc23)CC1.[Li+].
What is the InChIKey of lithium;1-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperidine-4-carboxylate;[1-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperidin-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone;methane;1-(2-methylphenyl)piperazine;hydrochloride?
The InChIKey is DSVKDDYYXUEBOS-GAVYFRJMSA-M. The full InChI is InChI=1S/C29H36N4O3.C18H22N2O4.C11H16N2.CH4.ClH.Li/c1-22-6-2-3-9-27(22)32-16-18-33(19-17-32)29(35)23-11-14-31(15-12-23)20-24(34)21-36-28-10-4-8-26-25(28)7-5-13-30-26;21-14(11-20-9-6-13(7-10-20)18(22)23)12-24-17-5-1-4-16-15(17)3-2-8-19-16;1-10-4-2-3-5-11(10)13-8-6-12-7-9-13;;;/h2-10,13,23-24,34H,11-12,14-21H2,1H3;1-5,8,13-14,21H,6-7,9-12H2,(H,22,23);2-5,12H,6-9H2,1H3;1H4;1H;/q;;;;;+1/p-1/t24-;14-;;;;/m11..../s1.
What are the key properties of lithium;1-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperidine-4-carboxylate;[1-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperidin-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone;methane;1-(2-methylphenyl)piperazine;hydrochloride?
lithium;1-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperidine-4-carboxylate;[1-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperidin-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone;methane;1-(2-methylphenyl)piperazine;hydrochloride has a molecular weight of 1053.72 g/mol, XLogP of 3.25, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;1-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperidine-4-carboxylate;[1-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperidin-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone;methane;1-(2-methylphenyl)piperazine;hydrochloride is sourced from PubChem (CID 160831083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).