tert-butyl 2-[2-(4-chlorophenyl)quinoline-4-carbonyl]pyrrolidine-1-carboxylate;tert-butyl 2-[[2-(4-chlorophenyl)quinolin-4-yl]-hydroxymethyl]pyrrolidine-1-carboxylate;[2-(4-chlorophenyl)quinolin-4-yl]-pyrrolidin-2-ylmethanol;methyl 2-(4-chlorophenyl)quinoline-4-carboxylate;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-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride

C87H84Cl5N7O9S16 — CID 159737741

IUPACtert-butyl 2-[2-(4-chlorophenyl)quinoline-4-carbonyl]pyrrolidine-1-carboxylate;tert-butyl 2-[[2-(4-chlorophenyl)quinolin-4-yl]-hydroxymethyl]pyrrolidine-1-carboxylate;[2-(4-chlorophenyl)quinolin-4-yl]-pyrrolidin-2-ylmethanol;methyl 2-(4-chlorophenyl)quinoline-4-carboxylate;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-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12.CC(C)(C)OC(=O)N1CCCC1C(O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12.COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12.Cl.OC(c1cc(-c2ccc(Cl)cc2)nc2ccccc12)C1CCCN1.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S
InChIInChI=1S/C25H27ClN2O3.C25H25ClN2O3.C20H19ClN2O.C17H12ClNO2.ClH.S16/c2*1-25(2,3)31-24(30)28-14-6-9-22(28)23(29)19-15-21(16-10-12-17(26)13-11-16)27-20-8-5-4-7-18(19)20;21-14-9-7-13(8-10-14)19-12-16(20(24)18-6-3-11-22-18)15-4-1-2-5-17(15)23-19;1-21-17(20)14-10-16(11-6-8-12(18)9-7-11)19-15-5-3-2-4-13(14)15;;1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h4-5,7-8,10-13,15,22-23,29H,6,9,14H2,1-3H3;4-5,7-8,10-13,15,22H,6,9,14H2,1-3H3;1-2,4-5,7-10,12,18,20,22,24H,3,6,11H2;2-10H,1H3;1H;
InChIKeyDVPALFDCHUNNBU-UHFFFAOYSA-N
MW2062.01 g/mol
LogP21.19
Rot. Bonds11

About tert-butyl 2-[2-(4-chlorophenyl)quinoline-4-carbonyl]pyrrolidine-1-carboxylate;tert-butyl 2-[[2-(4-chlorophenyl)quinolin-4-yl]-hydroxymethyl]pyrrolidine-1-carboxylate;[2-(4-chlorophenyl)quinolin-4-yl]-pyrrolidin-2-ylmethanol;methyl 2-(4-chlorophenyl)quinoline-4-carboxylate;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-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride

tert-butyl 2-[2-(4-chlorophenyl)quinoline-4-carbonyl]pyrrolidine-1-carboxylate;tert-butyl 2-[[2-(4-chlorophenyl)quinolin-4-yl]-hydroxymethyl]pyrrolidine-1-carboxylate;[2-(4-chlorophenyl)quinolin-4-yl]-pyrrolidin-2-ylmethanol;methyl 2-(4-chlorophenyl)quinoline-4-carboxylate;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-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride (PubChem CID 159737741) has the molecular formula C87H84Cl5N7O9S16 and a molecular weight of 2062.01 g/mol. Its IUPAC name is tert-butyl 2-[2-(4-chlorophenyl)quinoline-4-carbonyl]pyrrolidine-1-carboxylate;tert-butyl 2-[[2-(4-chlorophenyl)quinolin-4-yl]-hydroxymethyl]pyrrolidine-1-carboxylate;[2-(4-chlorophenyl)quinolin-4-yl]-pyrrolidin-2-ylmethanol;methyl 2-(4-chlorophenyl)quinoline-4-carboxylate;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-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride.

Molecular Properties

Compound Nametert-butyl 2-[2-(4-chlorophenyl)quinoline-4-carbonyl]pyrrolidine-1-carboxylate;tert-butyl 2-[[2-(4-chlorophenyl)quinolin-4-yl]-hydroxymethyl]pyrrolidine-1-carboxylate;[2-(4-chlorophenyl)quinolin-4-yl]-pyrrolidin-2-ylmethanol;methyl 2-(4-chlorophenyl)quinoline-4-carboxylate;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-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride
PubChem CID159737741
Molecular FormulaC87H84Cl5N7O9S16
Molecular Weight2062.01 g/mol
Exact Mass2057.03
IUPAC Nametert-butyl 2-[2-(4-chlorophenyl)quinoline-4-carbonyl]pyrrolidine-1-carboxylate;tert-butyl 2-[[2-(4-chlorophenyl)quinolin-4-yl]-hydroxymethyl]pyrrolidine-1-carboxylate;[2-(4-chlorophenyl)quinolin-4-yl]-pyrrolidin-2-ylmethanol;methyl 2-(4-chlorophenyl)quinoline-4-carboxylate;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-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12.CC(C)(C)OC(=O)N1CCCC1C(O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12.COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12.Cl.OC(c1cc(-c2ccc(Cl)cc2)nc2ccccc12)C1CCCN1.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S
InChIInChI=1S/C25H27ClN2O3.C25H25ClN2O3.C20H19ClN2O.C17H12ClNO2.ClH.S16/c2*1-25(2,3)31-24(30)28-14-6-9-22(28)23(29)19-15-21(16-10-12-17(26)13-11-16)27-20-8-5-4-7-18(19)20;21-14-9-7-13(8-10-14)19-12-16(20(24)18-6-3-11-22-18)15-4-1-2-5-17(15)23-19;1-21-17(20)14-10-16(11-6-8-12(18)9-7-11)19-15-5-3-2-4-13(14)15;;1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h4-5,7-8,10-13,15,22-23,29H,6,9,14H2,1-3H3;4-5,7-8,10-13,15,22H,6,9,14H2,1-3H3;1-2,4-5,7-10,12,18,20,22,24H,3,6,11H2;2-10H,1H3;1H;
InChIKeyDVPALFDCHUNNBU-UHFFFAOYSA-N
XLogP21.19
TPSA206.50 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002062.01
LogP ≤ 521.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[2-(4-chlorophenyl)quinoline-4-carbonyl]pyrrolidine-1-carboxylate;tert-butyl 2-[[2-(4-chlorophenyl)quinolin-4-yl]-hydroxymethyl]pyrrolidine-1-carboxylate;[2-(4-chlorophenyl)quinolin-4-yl]-pyrrolidin-2-ylmethanol;methyl 2-(4-chlorophenyl)quinoline-4-carboxylate;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-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]pyrrolidine-1-carboxylate;tert-butyl 2-[[2-(4-chlorophenyl)quinolin-4-yl]-hydroxymethyl]pyrrolidine-1-carboxylate;[2-(4-chlorophenyl)quinolin-4-yl]-pyrrolidin-2-ylmethanol;methyl 2-(4-chlorophenyl)quinoline-4-carboxylate;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-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride?
The IUPAC name of tert-butyl 2-[2-(4-chlorophenyl)quinoline-4-carbonyl]pyrrolidine-1-carboxylate;tert-butyl 2-[[2-(4-chlorophenyl)quinolin-4-yl]-hydroxymethyl]pyrrolidine-1-carboxylate;[2-(4-chlorophenyl)quinolin-4-yl]-pyrrolidin-2-ylmethanol;methyl 2-(4-chlorophenyl)quinoline-4-carboxylate;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-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride (CID 159737741) is tert-butyl 2-[2-(4-chlorophenyl)quinoline-4-carbonyl]pyrrolidine-1-carboxylate;tert-butyl 2-[[2-(4-chlorophenyl)quinolin-4-yl]-hydroxymethyl]pyrrolidine-1-carboxylate;[2-(4-chlorophenyl)quinolin-4-yl]-pyrrolidin-2-ylmethanol;methyl 2-(4-chlorophenyl)quinoline-4-carboxylate;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-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride.
What is the SMILES notation for tert-butyl 2-[2-(4-chlorophenyl)quinoline-4-carbonyl]pyrrolidine-1-carboxylate;tert-butyl 2-[[2-(4-chlorophenyl)quinolin-4-yl]-hydroxymethyl]pyrrolidine-1-carboxylate;[2-(4-chlorophenyl)quinolin-4-yl]-pyrrolidin-2-ylmethanol;methyl 2-(4-chlorophenyl)quinoline-4-carboxylate;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-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride?
The canonical SMILES for tert-butyl 2-[2-(4-chlorophenyl)quinoline-4-carbonyl]pyrrolidine-1-carboxylate;tert-butyl 2-[[2-(4-chlorophenyl)quinolin-4-yl]-hydroxymethyl]pyrrolidine-1-carboxylate;[2-(4-chlorophenyl)quinolin-4-yl]-pyrrolidin-2-ylmethanol;methyl 2-(4-chlorophenyl)quinoline-4-carboxylate;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-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride is CC(C)(C)OC(=O)N1CCCC1C(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12.CC(C)(C)OC(=O)N1CCCC1C(O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12.COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12.Cl.OC(c1cc(-c2ccc(Cl)cc2)nc2ccccc12)C1CCCN1.S=S=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]pyrrolidine-1-carboxylate;tert-butyl 2-[[2-(4-chlorophenyl)quinolin-4-yl]-hydroxymethyl]pyrrolidine-1-carboxylate;[2-(4-chlorophenyl)quinolin-4-yl]-pyrrolidin-2-ylmethanol;methyl 2-(4-chlorophenyl)quinoline-4-carboxylate;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-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride?
The InChIKey is DVPALFDCHUNNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O3.C25H25ClN2O3.C20H19ClN2O.C17H12ClNO2.ClH.S16/c2*1-25(2,3)31-24(30)28-14-6-9-22(28)23(29)19-15-21(16-10-12-17(26)13-11-16)27-20-8-5-4-7-18(19)20;21-14-9-7-13(8-10-14)19-12-16(20(24)18-6-3-11-22-18)15-4-1-2-5-17(15)23-19;1-21-17(20)14-10-16(11-6-8-12(18)9-7-11)19-15-5-3-2-4-13(14)15;;1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h4-5,7-8,10-13,15,22-23,29H,6,9,14H2,1-3H3;4-5,7-8,10-13,15,22H,6,9,14H2,1-3H3;1-2,4-5,7-10,12,18,20,22,24H,3,6,11H2;2-10H,1H3;1H;.
What are the key properties of tert-butyl 2-[2-(4-chlorophenyl)quinoline-4-carbonyl]pyrrolidine-1-carboxylate;tert-butyl 2-[[2-(4-chlorophenyl)quinolin-4-yl]-hydroxymethyl]pyrrolidine-1-carboxylate;[2-(4-chlorophenyl)quinolin-4-yl]-pyrrolidin-2-ylmethanol;methyl 2-(4-chlorophenyl)quinoline-4-carboxylate;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-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride?
tert-butyl 2-[2-(4-chlorophenyl)quinoline-4-carbonyl]pyrrolidine-1-carboxylate;tert-butyl 2-[[2-(4-chlorophenyl)quinolin-4-yl]-hydroxymethyl]pyrrolidine-1-carboxylate;[2-(4-chlorophenyl)quinolin-4-yl]-pyrrolidin-2-ylmethanol;methyl 2-(4-chlorophenyl)quinoline-4-carboxylate;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-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride has a molecular weight of 2062.01 g/mol, XLogP of 21.19, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(4-chlorophenyl)quinoline-4-carbonyl]pyrrolidine-1-carboxylate;tert-butyl 2-[[2-(4-chlorophenyl)quinolin-4-yl]-hydroxymethyl]pyrrolidine-1-carboxylate;[2-(4-chlorophenyl)quinolin-4-yl]-pyrrolidin-2-ylmethanol;methyl 2-(4-chlorophenyl)quinoline-4-carboxylate;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-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride is sourced from PubChem (CID 159737741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).