4-(1,5-ditert-butylpyrrolidin-3-yl)oxy-7-methyl-2-pyridin-1-ium-1-ylquinoline;4-[4-(1,5-ditert-butylpyrrolidin-3-yl)oxy-7-methylquinolin-2-yl]-2-(2-methylpropyl)-1,3-thiazole;1-[4-[4-(1,5-ditert-butylpyrrolidin-3-yl)oxy-7-methylquinolin-2-yl]-1,3-thiazol-2-yl]propan-2-one

C84H114N9O4S2+ — CID 157425939

IUPAC4-(1,5-ditert-butylpyrrolidin-3-yl)oxy-7-methyl-2-pyridin-1-ium-1-ylquinoline;4-[4-(1,5-ditert-butylpyrrolidin-3-yl)oxy-7-methylquinolin-2-yl]-2-(2-methylpropyl)-1,3-thiazole;1-[4-[4-(1,5-ditert-butylpyrrolidin-3-yl)oxy-7-methylquinolin-2-yl]-1,3-thiazol-2-yl]propan-2-one
SMILESCC(=O)Cc1nc(-c2cc(OC3CC(C(C)(C)C)N(C(C)(C)C)C3)c3ccc(C)cc3n2)cs1.Cc1ccc2c(OC3CC(C(C)(C)C)N(C(C)(C)C)C3)cc(-[n+]3ccccc3)nc2c1.Cc1ccc2c(OC3CC(C(C)(C)C)N(C(C)(C)C)C3)cc(-c3csc(CC(C)C)n3)nc2c1
InChIInChI=1S/C29H41N3OS.C28H37N3O2S.C27H36N3O/c1-18(2)12-27-31-24(17-34-27)23-15-25(21-11-10-19(3)13-22(21)30-23)33-20-14-26(28(4,5)6)32(16-20)29(7,8)9;1-17-9-10-20-21(11-17)29-22(23-16-34-26(30-23)12-18(2)32)14-24(20)33-19-13-25(27(3,4)5)31(15-19)28(6,7)8;1-19-11-12-21-22(15-19)28-25(29-13-9-8-10-14-29)17-23(21)31-20-16-24(26(2,3)4)30(18-20)27(5,6)7/h10-11,13,15,17-18,20,26H,12,14,16H2,1-9H3;9-11,14,16,19,25H,12-13,15H2,1-8H3;8-15,17,20,24H,16,18H2,1-7H3/q;;+1
InChIKeyBWPWXXUMDXFLON-UHFFFAOYSA-N
MW1378.03 g/mol
LogP19.48
Rot. Bonds13

About 4-(1,5-ditert-butylpyrrolidin-3-yl)oxy-7-methyl-2-pyridin-1-ium-1-ylquinoline;4-[4-(1,5-ditert-butylpyrrolidin-3-yl)oxy-7-methylquinolin-2-yl]-2-(2-methylpropyl)-1,3-thiazole;1-[4-[4-(1,5-ditert-butylpyrrolidin-3-yl)oxy-7-methylquinolin-2-yl]-1,3-thiazol-2-yl]propan-2-one

4-(1,5-ditert-butylpyrrolidin-3-yl)oxy-7-methyl-2-pyridin-1-ium-1-ylquinoline;4-[4-(1,5-ditert-butylpyrrolidin-3-yl)oxy-7-methylquinolin-2-yl]-2-(2-methylpropyl)-1,3-thiazole;1-[4-[4-(1,5-ditert-butylpyrrolidin-3-yl)oxy-7-methylquinolin-2-yl]-1,3-thiazol-2-yl]propan-2-one (PubChem CID 157425939) has the molecular formula C84H114N9O4S2+ and a molecular weight of 1378.03 g/mol. Its IUPAC name is 4-(1,5-ditert-butylpyrrolidin-3-yl)oxy-7-methyl-2-pyridin-1-ium-1-ylquinoline;4-[4-(1,5-ditert-butylpyrrolidin-3-yl)oxy-7-methylquinolin-2-yl]-2-(2-methylpropyl)-1,3-thiazole;1-[4-[4-(1,5-ditert-butylpyrrolidin-3-yl)oxy-7-methylquinolin-2-yl]-1,3-thiazol-2-yl]propan-2-one.

Molecular Properties

Compound Name4-(1,5-ditert-butylpyrrolidin-3-yl)oxy-7-methyl-2-pyridin-1-ium-1-ylquinoline;4-[4-(1,5-ditert-butylpyrrolidin-3-yl)oxy-7-methylquinolin-2-yl]-2-(2-methylpropyl)-1,3-thiazole;1-[4-[4-(1,5-ditert-butylpyrrolidin-3-yl)oxy-7-methylquinolin-2-yl]-1,3-thiazol-2-yl]propan-2-one
PubChem CID157425939
Molecular FormulaC84H114N9O4S2+
Molecular Weight1378.03 g/mol
Exact Mass1376.84
IUPAC Name4-(1,5-ditert-butylpyrrolidin-3-yl)oxy-7-methyl-2-pyridin-1-ium-1-ylquinoline;4-[4-(1,5-ditert-butylpyrrolidin-3-yl)oxy-7-methylquinolin-2-yl]-2-(2-methylpropyl)-1,3-thiazole;1-[4-[4-(1,5-ditert-butylpyrrolidin-3-yl)oxy-7-methylquinolin-2-yl]-1,3-thiazol-2-yl]propan-2-one
SMILESCC(=O)Cc1nc(-c2cc(OC3CC(C(C)(C)C)N(C(C)(C)C)C3)c3ccc(C)cc3n2)cs1.Cc1ccc2c(OC3CC(C(C)(C)C)N(C(C)(C)C)C3)cc(-[n+]3ccccc3)nc2c1.Cc1ccc2c(OC3CC(C(C)(C)C)N(C(C)(C)C)C3)cc(-c3csc(CC(C)C)n3)nc2c1
InChIInChI=1S/C29H41N3OS.C28H37N3O2S.C27H36N3O/c1-18(2)12-27-31-24(17-34-27)23-15-25(21-11-10-19(3)13-22(21)30-23)33-20-14-26(28(4,5)6)32(16-20)29(7,8)9;1-17-9-10-20-21(11-17)29-22(23-16-34-26(30-23)12-18(2)32)14-24(20)33-19-13-25(27(3,4)5)31(15-19)28(6,7)8;1-19-11-12-21-22(15-19)28-25(29-13-9-8-10-14-29)17-23(21)31-20-16-24(26(2,3)4)30(18-20)27(5,6)7/h10-11,13,15,17-18,20,26H,12,14,16H2,1-9H3;9-11,14,16,19,25H,12-13,15H2,1-8H3;8-15,17,20,24H,16,18H2,1-7H3/q;;+1
InChIKeyBWPWXXUMDXFLON-UHFFFAOYSA-N
XLogP19.48
TPSA122.81 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001378.03
LogP ≤ 519.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-(1,5-ditert-butylpyrrolidin-3-yl)oxy-7-methyl-2-pyridin-1-ium-1-ylquinoline;4-[4-(1,5-ditert-butylpyrrolidin-3-yl)oxy-7-methylquinolin-2-yl]-2-(2-methylpropyl)-1,3-thiazole;1-[4-[4-(1,5-ditert-butylpyrrolidin-3-yl)oxy-7-methylquinolin-2-yl]-1,3-thiazol-2-yl]propan-2-one with MolForge

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Related Compounds

1-[4-(6,7-Dimethyl-2-piperidin-1-ylquinazolin-4-yl)oxy-1-methylpyrrolidin-2-yl]ethanone;1-[4-(2-imidazol-1-ylquinazolin-4-yl)oxy-1-methylpyrrolidin-2-yl]ethanone;methane;1-[1-methyl-4-[7-methyl-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]ethanone;1-[1-methyl-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxypyrrolidin-2-yl]ethanone;1-[1-methyl-4-(2-phenylquinazolin-4-yl)oxypyrrolidin-2-yl]ethanone;1-[1-methyl-4-[2-(1,3-thiazol-4-yl)quinolin-4-yl]oxypyrrolidin-2-yl]ethanone
CID 159032439
3-Butan-2-yl-1,2-ditert-butylpyrrolidine;1,2-ditert-butyl-3-cyclohexylpyrrolidine;1,2-ditert-butyl-3,4-dimethylpyrrolidine;1,2-ditert-butyl-4-ethyl-3-methylpyrrolidine;1,2-ditert-butyl-3-ethylpyrrolidine;1,2-ditert-butyl-3-methylpyrrolidine;1,2-ditert-butyl-4-phenylpyrrolidine;1,2-ditert-butyl-3-propan-2-ylpyrrolidine;1,2-ditert-butyl-3-prop-2-enylpyrrolidine;4-(1,5-ditert-butylpyrrolidin-3-yl)oxy-2-phenylquinazoline;4-[4-(1,5-ditert-butylpyrrolidin-3-yl)oxyquinolin-2-yl]-1,3-thiazole
CID 157700354
3-Butan-2-yl-1,2-ditert-butylpyrrolidine;1-tert-butyl-4-ethyl-3-methyl-2-propan-2-ylpyrrolidine;1,2-ditert-butyl-3-cyclohexylpyrrolidine;1,2-ditert-butyl-3,4-dimethylpyrrolidine;1,2-ditert-butyl-3-ethylpyrrolidine;1,2-ditert-butyl-3-methylpyrrolidine;1,2-ditert-butyl-4-phenylpyrrolidine;1,2-ditert-butyl-3-propan-2-ylpyrrolidine;1,2-ditert-butyl-3-prop-2-enylpyrrolidine;4-(1,5-ditert-butylpyrrolidin-3-yl)oxy-2-phenylquinazoline;4-[4-(1,5-ditert-butylpyrrolidin-3-yl)oxyquinolin-2-yl]-1,3-thiazole;methane
CID 157800205
N,N-diethyl-4-propan-2-yl-1,3-thiazol-2-amine;4-(3,3-dimethylbutyl)-1-propylpiperidine;2-(3,3-dimethylbutyl)pyridine;1-methyl-4-[(2-methylpropan-2-yl)oxymethyl]piperidine;1-methyl-4-[(2-methylpropan-2-yl)oxy]piperidine;1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine;(2-methylpropan-2-yl)oxymethylcyclohexane;1-[4-[(2-methylpropan-2-yl)oxymethyl]piperidin-1-yl]ethanone;4-[(2-methylpropan-2-yl)oxy]oxane;2-[(2-methylpropan-2-yl)oxy]pyridine;4-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole
CID 159179196
1-tert-butylpiperidine;N,N-diethyl-4-propan-2-yl-1,3-thiazol-2-amine;bis(4-(3,3-dimethylbutyl)-1-propylpiperidine);2-(3,3-dimethylbutyl)pyridine;bis(1-methyl-4-[(2-methylpropan-2-yl)oxymethyl]piperidine);1-methyl-4-[(2-methylpropan-2-yl)oxy]piperidine;(2-methylpropan-2-yl)oxycyclohexane;1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine;(2-methylpropan-2-yl)oxymethylcyclohexane;4-[(2-methylpropan-2-yl)oxy]-1-propylpiperidine;2-[(2-methylpropan-2-yl)oxy]pyridine;4-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole
CID 159293881
N,N-diethyl-4-propan-2-yl-1,3-thiazol-2-amine;4-(3,3-dimethylbutyl)-1-propylpiperidine;2-(3,3-dimethylbutyl)pyridine;1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;tris(1-methyl-4-[(2-methylpropan-2-yl)oxymethyl]piperidine);1-methyl-4-[(2-methylpropan-2-yl)oxy]piperidine;(2-methylpropan-2-yl)oxycyclohexane;4-[2-[(2-methylpropan-2-yl)oxy]ethyl]morpholine;1-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethanone;1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine;(2-methylpropan-2-yl)oxymethylcyclohexane;2-[(2-methylpropan-2-yl)oxy]pyridine;4-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole
CID 159993483

Frequently Asked Questions

What is the IUPAC name of 4-(1,5-ditert-butylpyrrolidin-3-yl)oxy-7-methyl-2-pyridin-1-ium-1-ylquinoline;4-[4-(1,5-ditert-butylpyrrolidin-3-yl)oxy-7-methylquinolin-2-yl]-2-(2-methylpropyl)-1,3-thiazole;1-[4-[4-(1,5-ditert-butylpyrrolidin-3-yl)oxy-7-methylquinolin-2-yl]-1,3-thiazol-2-yl]propan-2-one?
The IUPAC name of 4-(1,5-ditert-butylpyrrolidin-3-yl)oxy-7-methyl-2-pyridin-1-ium-1-ylquinoline;4-[4-(1,5-ditert-butylpyrrolidin-3-yl)oxy-7-methylquinolin-2-yl]-2-(2-methylpropyl)-1,3-thiazole;1-[4-[4-(1,5-ditert-butylpyrrolidin-3-yl)oxy-7-methylquinolin-2-yl]-1,3-thiazol-2-yl]propan-2-one (CID 157425939) is 4-(1,5-ditert-butylpyrrolidin-3-yl)oxy-7-methyl-2-pyridin-1-ium-1-ylquinoline;4-[4-(1,5-ditert-butylpyrrolidin-3-yl)oxy-7-methylquinolin-2-yl]-2-(2-methylpropyl)-1,3-thiazole;1-[4-[4-(1,5-ditert-butylpyrrolidin-3-yl)oxy-7-methylquinolin-2-yl]-1,3-thiazol-2-yl]propan-2-one.
What is the SMILES notation for 4-(1,5-ditert-butylpyrrolidin-3-yl)oxy-7-methyl-2-pyridin-1-ium-1-ylquinoline;4-[4-(1,5-ditert-butylpyrrolidin-3-yl)oxy-7-methylquinolin-2-yl]-2-(2-methylpropyl)-1,3-thiazole;1-[4-[4-(1,5-ditert-butylpyrrolidin-3-yl)oxy-7-methylquinolin-2-yl]-1,3-thiazol-2-yl]propan-2-one?
The canonical SMILES for 4-(1,5-ditert-butylpyrrolidin-3-yl)oxy-7-methyl-2-pyridin-1-ium-1-ylquinoline;4-[4-(1,5-ditert-butylpyrrolidin-3-yl)oxy-7-methylquinolin-2-yl]-2-(2-methylpropyl)-1,3-thiazole;1-[4-[4-(1,5-ditert-butylpyrrolidin-3-yl)oxy-7-methylquinolin-2-yl]-1,3-thiazol-2-yl]propan-2-one is CC(=O)Cc1nc(-c2cc(OC3CC(C(C)(C)C)N(C(C)(C)C)C3)c3ccc(C)cc3n2)cs1.Cc1ccc2c(OC3CC(C(C)(C)C)N(C(C)(C)C)C3)cc(-[n+]3ccccc3)nc2c1.Cc1ccc2c(OC3CC(C(C)(C)C)N(C(C)(C)C)C3)cc(-c3csc(CC(C)C)n3)nc2c1.
What is the InChIKey of 4-(1,5-ditert-butylpyrrolidin-3-yl)oxy-7-methyl-2-pyridin-1-ium-1-ylquinoline;4-[4-(1,5-ditert-butylpyrrolidin-3-yl)oxy-7-methylquinolin-2-yl]-2-(2-methylpropyl)-1,3-thiazole;1-[4-[4-(1,5-ditert-butylpyrrolidin-3-yl)oxy-7-methylquinolin-2-yl]-1,3-thiazol-2-yl]propan-2-one?
The InChIKey is BWPWXXUMDXFLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3OS.C28H37N3O2S.C27H36N3O/c1-18(2)12-27-31-24(17-34-27)23-15-25(21-11-10-19(3)13-22(21)30-23)33-20-14-26(28(4,5)6)32(16-20)29(7,8)9;1-17-9-10-20-21(11-17)29-22(23-16-34-26(30-23)12-18(2)32)14-24(20)33-19-13-25(27(3,4)5)31(15-19)28(6,7)8;1-19-11-12-21-22(15-19)28-25(29-13-9-8-10-14-29)17-23(21)31-20-16-24(26(2,3)4)30(18-20)27(5,6)7/h10-11,13,15,17-18,20,26H,12,14,16H2,1-9H3;9-11,14,16,19,25H,12-13,15H2,1-8H3;8-15,17,20,24H,16,18H2,1-7H3/q;;+1.
What are the key properties of 4-(1,5-ditert-butylpyrrolidin-3-yl)oxy-7-methyl-2-pyridin-1-ium-1-ylquinoline;4-[4-(1,5-ditert-butylpyrrolidin-3-yl)oxy-7-methylquinolin-2-yl]-2-(2-methylpropyl)-1,3-thiazole;1-[4-[4-(1,5-ditert-butylpyrrolidin-3-yl)oxy-7-methylquinolin-2-yl]-1,3-thiazol-2-yl]propan-2-one?
4-(1,5-ditert-butylpyrrolidin-3-yl)oxy-7-methyl-2-pyridin-1-ium-1-ylquinoline;4-[4-(1,5-ditert-butylpyrrolidin-3-yl)oxy-7-methylquinolin-2-yl]-2-(2-methylpropyl)-1,3-thiazole;1-[4-[4-(1,5-ditert-butylpyrrolidin-3-yl)oxy-7-methylquinolin-2-yl]-1,3-thiazol-2-yl]propan-2-one has a molecular weight of 1378.03 g/mol, XLogP of 19.48, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,5-ditert-butylpyrrolidin-3-yl)oxy-7-methyl-2-pyridin-1-ium-1-ylquinoline;4-[4-(1,5-ditert-butylpyrrolidin-3-yl)oxy-7-methylquinolin-2-yl]-2-(2-methylpropyl)-1,3-thiazole;1-[4-[4-(1,5-ditert-butylpyrrolidin-3-yl)oxy-7-methylquinolin-2-yl]-1,3-thiazol-2-yl]propan-2-one is sourced from PubChem (CID 157425939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).