tert-butyl 2-[2-(4-chlorophenyl)quinoline-4-carbonyl]piperidine-1-carboxylate;tert-butyl 2-[[2-(4-chlorophenyl)quinolin-4-yl]-hydroxymethyl]piperidine-1-carboxylate;tert-butyl 2-[[2-(4-chlorophenyl)quinolin-4-yl]-methoxymethyl]piperidine-1-carboxylate;2-(4-chlorophenyl)-4-[methoxy(piperidin-2-yl)methyl]quinoline;sulfanylidene-[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride

C101H111Cl5N8O10S14 — CID 157487802

IUPACtert-butyl 2-[2-(4-chlorophenyl)quinoline-4-carbonyl]piperidine-1-carboxylate;tert-butyl 2-[[2-(4-chlorophenyl)quinolin-4-yl]-hydroxymethyl]piperidine-1-carboxylate;tert-butyl 2-[[2-(4-chlorophenyl)quinolin-4-yl]-methoxymethyl]piperidine-1-carboxylate;2-(4-chlorophenyl)-4-[methoxy(piperidin-2-yl)methyl]quinoline;sulfanylidene-[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCCCC1C(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12.CC(C)(C)OC(=O)N1CCCCC1C(O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12.COC(c1cc(-c2ccc(Cl)cc2)nc2ccccc12)C1CCCCN1.COC(c1cc(-c2ccc(Cl)cc2)nc2ccccc12)C1CCCCN1C(=O)OC(C)(C)C.Cl.S=S=S=S=S=S=S=S=S=S=S=S=S=S
InChIInChI=1S/C27H31ClN2O3.C26H29ClN2O3.C26H27ClN2O3.C22H23ClN2O.ClH.S14/c1-27(2,3)33-26(31)30-16-8-7-11-24(30)25(32-4)21-17-23(18-12-14-19(28)15-13-18)29-22-10-6-5-9-20(21)22;2*1-26(2,3)32-25(31)29-15-7-6-10-23(29)24(30)20-16-22(17-11-13-18(27)14-12-17)28-21-9-5-4-8-19(20)21;1-26-22(20-8-4-5-13-24-20)18-14-21(15-9-11-16(23)12-10-15)25-19-7-3-2-6-17(18)19;;1-3-5-7-9-11-13-14-12-10-8-6-4-2/h5-6,9-10,12-15,17,24-25H,7-8,11,16H2,1-4H3;4-5,8-9,11-14,16,23-24,30H,6-7,10,15H2,1-3H3;4-5,8-9,11-14,16,23H,6-7,10,15H2,1-3H3;2-3,6-7,9-12,14,20,22,24H,4-5,8,13H2,1H3;1H;
InChIKeyIKCHPIKMAPZASY-UHFFFAOYSA-N
MW2223.25 g/mol
LogP25.71
Rot. Bonds14

About tert-butyl 2-[2-(4-chlorophenyl)quinoline-4-carbonyl]piperidine-1-carboxylate;tert-butyl 2-[[2-(4-chlorophenyl)quinolin-4-yl]-hydroxymethyl]piperidine-1-carboxylate;tert-butyl 2-[[2-(4-chlorophenyl)quinolin-4-yl]-methoxymethyl]piperidine-1-carboxylate;2-(4-chlorophenyl)-4-[methoxy(piperidin-2-yl)methyl]quinoline;sulfanylidene-[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride

tert-butyl 2-[2-(4-chlorophenyl)quinoline-4-carbonyl]piperidine-1-carboxylate;tert-butyl 2-[[2-(4-chlorophenyl)quinolin-4-yl]-hydroxymethyl]piperidine-1-carboxylate;tert-butyl 2-[[2-(4-chlorophenyl)quinolin-4-yl]-methoxymethyl]piperidine-1-carboxylate;2-(4-chlorophenyl)-4-[methoxy(piperidin-2-yl)methyl]quinoline;sulfanylidene-[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride (PubChem CID 157487802) has the molecular formula C101H111Cl5N8O10S14 and a molecular weight of 2223.25 g/mol. Its IUPAC name is tert-butyl 2-[2-(4-chlorophenyl)quinoline-4-carbonyl]piperidine-1-carboxylate;tert-butyl 2-[[2-(4-chlorophenyl)quinolin-4-yl]-hydroxymethyl]piperidine-1-carboxylate;tert-butyl 2-[[2-(4-chlorophenyl)quinolin-4-yl]-methoxymethyl]piperidine-1-carboxylate;2-(4-chlorophenyl)-4-[methoxy(piperidin-2-yl)methyl]quinoline;sulfanylidene-[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride.

Molecular Properties

Compound Nametert-butyl 2-[2-(4-chlorophenyl)quinoline-4-carbonyl]piperidine-1-carboxylate;tert-butyl 2-[[2-(4-chlorophenyl)quinolin-4-yl]-hydroxymethyl]piperidine-1-carboxylate;tert-butyl 2-[[2-(4-chlorophenyl)quinolin-4-yl]-methoxymethyl]piperidine-1-carboxylate;2-(4-chlorophenyl)-4-[methoxy(piperidin-2-yl)methyl]quinoline;sulfanylidene-[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride
PubChem CID157487802
Molecular FormulaC101H111Cl5N8O10S14
Molecular Weight2223.25 g/mol
Exact Mass2218.30
IUPAC Nametert-butyl 2-[2-(4-chlorophenyl)quinoline-4-carbonyl]piperidine-1-carboxylate;tert-butyl 2-[[2-(4-chlorophenyl)quinolin-4-yl]-hydroxymethyl]piperidine-1-carboxylate;tert-butyl 2-[[2-(4-chlorophenyl)quinolin-4-yl]-methoxymethyl]piperidine-1-carboxylate;2-(4-chlorophenyl)-4-[methoxy(piperidin-2-yl)methyl]quinoline;sulfanylidene-[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCCCC1C(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12.CC(C)(C)OC(=O)N1CCCCC1C(O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12.COC(c1cc(-c2ccc(Cl)cc2)nc2ccccc12)C1CCCCN1.COC(c1cc(-c2ccc(Cl)cc2)nc2ccccc12)C1CCCCN1C(=O)OC(C)(C)C.Cl.S=S=S=S=S=S=S=S=S=S=S=S=S=S
InChIInChI=1S/C27H31ClN2O3.C26H29ClN2O3.C26H27ClN2O3.C22H23ClN2O.ClH.S14/c1-27(2,3)33-26(31)30-16-8-7-11-24(30)25(32-4)21-17-23(18-12-14-19(28)15-13-18)29-22-10-6-5-9-20(21)22;2*1-26(2,3)32-25(31)29-15-7-6-10-23(29)24(30)20-16-22(17-11-13-18(27)14-12-17)28-21-9-5-4-8-19(20)21;1-26-22(20-8-4-5-13-24-20)18-14-21(15-9-11-16(23)12-10-15)25-19-7-3-2-6-17(18)19;;1-3-5-7-9-11-13-14-12-10-8-6-4-2/h5-6,9-10,12-15,17,24-25H,7-8,11,16H2,1-4H3;4-5,8-9,11-14,16,23-24,30H,6-7,10,15H2,1-3H3;4-5,8-9,11-14,16,23H,6-7,10,15H2,1-3H3;2-3,6-7,9-12,14,20,22,24H,4-5,8,13H2,1H3;1H;
InChIKeyIKCHPIKMAPZASY-UHFFFAOYSA-N
XLogP25.71
TPSA207.97 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002223.25
LogP ≤ 525.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[2-(4-chlorophenyl)quinoline-4-carbonyl]piperidine-1-carboxylate;tert-butyl 2-[[2-(4-chlorophenyl)quinolin-4-yl]-hydroxymethyl]piperidine-1-carboxylate;tert-butyl 2-[[2-(4-chlorophenyl)quinolin-4-yl]-methoxymethyl]piperidine-1-carboxylate;2-(4-chlorophenyl)-4-[methoxy(piperidin-2-yl)methyl]quinoline;sulfanylidene-[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(4-chlorophenyl)quinoline-4-carbonyl]piperidine-1-carboxylate;tert-butyl 2-[[2-(4-chlorophenyl)quinolin-4-yl]-hydroxymethyl]piperidine-1-carboxylate;tert-butyl 2-[[2-(4-chlorophenyl)quinolin-4-yl]-methoxymethyl]piperidine-1-carboxylate;2-(4-chlorophenyl)-4-[methoxy(piperidin-2-yl)methyl]quinoline;sulfanylidene-[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride?
The IUPAC name of tert-butyl 2-[2-(4-chlorophenyl)quinoline-4-carbonyl]piperidine-1-carboxylate;tert-butyl 2-[[2-(4-chlorophenyl)quinolin-4-yl]-hydroxymethyl]piperidine-1-carboxylate;tert-butyl 2-[[2-(4-chlorophenyl)quinolin-4-yl]-methoxymethyl]piperidine-1-carboxylate;2-(4-chlorophenyl)-4-[methoxy(piperidin-2-yl)methyl]quinoline;sulfanylidene-[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride (CID 157487802) is tert-butyl 2-[2-(4-chlorophenyl)quinoline-4-carbonyl]piperidine-1-carboxylate;tert-butyl 2-[[2-(4-chlorophenyl)quinolin-4-yl]-hydroxymethyl]piperidine-1-carboxylate;tert-butyl 2-[[2-(4-chlorophenyl)quinolin-4-yl]-methoxymethyl]piperidine-1-carboxylate;2-(4-chlorophenyl)-4-[methoxy(piperidin-2-yl)methyl]quinoline;sulfanylidene-[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride.
What is the SMILES notation for tert-butyl 2-[2-(4-chlorophenyl)quinoline-4-carbonyl]piperidine-1-carboxylate;tert-butyl 2-[[2-(4-chlorophenyl)quinolin-4-yl]-hydroxymethyl]piperidine-1-carboxylate;tert-butyl 2-[[2-(4-chlorophenyl)quinolin-4-yl]-methoxymethyl]piperidine-1-carboxylate;2-(4-chlorophenyl)-4-[methoxy(piperidin-2-yl)methyl]quinoline;sulfanylidene-[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride?
The canonical SMILES for tert-butyl 2-[2-(4-chlorophenyl)quinoline-4-carbonyl]piperidine-1-carboxylate;tert-butyl 2-[[2-(4-chlorophenyl)quinolin-4-yl]-hydroxymethyl]piperidine-1-carboxylate;tert-butyl 2-[[2-(4-chlorophenyl)quinolin-4-yl]-methoxymethyl]piperidine-1-carboxylate;2-(4-chlorophenyl)-4-[methoxy(piperidin-2-yl)methyl]quinoline;sulfanylidene-[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride is CC(C)(C)OC(=O)N1CCCCC1C(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12.CC(C)(C)OC(=O)N1CCCCC1C(O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12.COC(c1cc(-c2ccc(Cl)cc2)nc2ccccc12)C1CCCCN1.COC(c1cc(-c2ccc(Cl)cc2)nc2ccccc12)C1CCCCN1C(=O)OC(C)(C)C.Cl.S=S=S=S=S=S=S=S=S=S=S=S=S=S.
What is the InChIKey of tert-butyl 2-[2-(4-chlorophenyl)quinoline-4-carbonyl]piperidine-1-carboxylate;tert-butyl 2-[[2-(4-chlorophenyl)quinolin-4-yl]-hydroxymethyl]piperidine-1-carboxylate;tert-butyl 2-[[2-(4-chlorophenyl)quinolin-4-yl]-methoxymethyl]piperidine-1-carboxylate;2-(4-chlorophenyl)-4-[methoxy(piperidin-2-yl)methyl]quinoline;sulfanylidene-[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride?
The InChIKey is IKCHPIKMAPZASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O3.C26H29ClN2O3.C26H27ClN2O3.C22H23ClN2O.ClH.S14/c1-27(2,3)33-26(31)30-16-8-7-11-24(30)25(32-4)21-17-23(18-12-14-19(28)15-13-18)29-22-10-6-5-9-20(21)22;2*1-26(2,3)32-25(31)29-15-7-6-10-23(29)24(30)20-16-22(17-11-13-18(27)14-12-17)28-21-9-5-4-8-19(20)21;1-26-22(20-8-4-5-13-24-20)18-14-21(15-9-11-16(23)12-10-15)25-19-7-3-2-6-17(18)19;;1-3-5-7-9-11-13-14-12-10-8-6-4-2/h5-6,9-10,12-15,17,24-25H,7-8,11,16H2,1-4H3;4-5,8-9,11-14,16,23-24,30H,6-7,10,15H2,1-3H3;4-5,8-9,11-14,16,23H,6-7,10,15H2,1-3H3;2-3,6-7,9-12,14,20,22,24H,4-5,8,13H2,1H3;1H;.
What are the key properties of tert-butyl 2-[2-(4-chlorophenyl)quinoline-4-carbonyl]piperidine-1-carboxylate;tert-butyl 2-[[2-(4-chlorophenyl)quinolin-4-yl]-hydroxymethyl]piperidine-1-carboxylate;tert-butyl 2-[[2-(4-chlorophenyl)quinolin-4-yl]-methoxymethyl]piperidine-1-carboxylate;2-(4-chlorophenyl)-4-[methoxy(piperidin-2-yl)methyl]quinoline;sulfanylidene-[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride?
tert-butyl 2-[2-(4-chlorophenyl)quinoline-4-carbonyl]piperidine-1-carboxylate;tert-butyl 2-[[2-(4-chlorophenyl)quinolin-4-yl]-hydroxymethyl]piperidine-1-carboxylate;tert-butyl 2-[[2-(4-chlorophenyl)quinolin-4-yl]-methoxymethyl]piperidine-1-carboxylate;2-(4-chlorophenyl)-4-[methoxy(piperidin-2-yl)methyl]quinoline;sulfanylidene-[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride has a molecular weight of 2223.25 g/mol, XLogP of 25.71, 14 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(4-chlorophenyl)quinoline-4-carbonyl]piperidine-1-carboxylate;tert-butyl 2-[[2-(4-chlorophenyl)quinolin-4-yl]-hydroxymethyl]piperidine-1-carboxylate;tert-butyl 2-[[2-(4-chlorophenyl)quinolin-4-yl]-methoxymethyl]piperidine-1-carboxylate;2-(4-chlorophenyl)-4-[methoxy(piperidin-2-yl)methyl]quinoline;sulfanylidene-[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride is sourced from PubChem (CID 157487802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).