tert-butyl 4-formyl-4-propylpiperidine-1-carboxylate;tert-butyl 4-[hydroxy(quinolin-2-yl)methyl]-4-propylpiperidine-1-carboxylate;tert-butyl 4-propyl-4-(quinoline-2-carbonyl)piperidine-1-carboxylate;2-chloroquinoline;dioxomanganese;2-iodoquinoline;methane;(4-propylpiperidin-4-yl)-quinolin-2-ylmethanone;hydrochloride

C97H126Cl2IMnN9O12 — CID 158267476

IUPACtert-butyl 4-formyl-4-propylpiperidine-1-carboxylate;tert-butyl 4-[hydroxy(quinolin-2-yl)methyl]-4-propylpiperidine-1-carboxylate;tert-butyl 4-propyl-4-(quinoline-2-carbonyl)piperidine-1-carboxylate;2-chloroquinoline;dioxomanganese;2-iodoquinoline;methane;(4-propylpiperidin-4-yl)-quinolin-2-ylmethanone;hydrochloride
SMILESC.CCCC1(C(=O)c2ccc3ccccc3n2)CCN(C(=O)OC(C)(C)C)CC1.CCCC1(C(=O)c2ccc3ccccc3n2)CCNCC1.CCCC1(C(O)c2ccc3ccccc3n2)CCN(C(=O)OC(C)(C)C)CC1.CCCC1(C=O)CCN(C(=O)OC(C)(C)C)CC1.Cl.Clc1ccc2ccccc2n1.Ic1ccc2ccccc2n1.O=[Mn]=O
InChIInChI=1S/C23H32N2O3.C23H30N2O3.C18H22N2O.C14H25NO3.C9H6ClN.C9H6IN.CH4.ClH.Mn.2O/c2*1-5-12-23(13-15-25(16-14-23)21(27)28-22(2,3)4)20(26)19-11-10-17-8-6-7-9-18(17)24-19;1-2-9-18(10-12-19-13-11-18)17(21)16-8-7-14-5-3-4-6-15(14)20-16;1-5-6-14(11-16)7-9-15(10-8-14)12(17)18-13(2,3)4;2*10-9-6-5-7-3-1-2-4-8(7)11-9;;;;;/h6-11,20,26H,5,12-16H2,1-4H3;6-11H,5,12-16H2,1-4H3;3-8,19H,2,9-13H2,1H3;11H,5-10H2,1-4H3;2*1-6H;1H4;1H;;;
InChIKeyVFOJVWREPSRDFF-UHFFFAOYSA-N
MW1862.87 g/mol
LogP23.46
Rot. Bonds15

About tert-butyl 4-formyl-4-propylpiperidine-1-carboxylate;tert-butyl 4-[hydroxy(quinolin-2-yl)methyl]-4-propylpiperidine-1-carboxylate;tert-butyl 4-propyl-4-(quinoline-2-carbonyl)piperidine-1-carboxylate;2-chloroquinoline;dioxomanganese;2-iodoquinoline;methane;(4-propylpiperidin-4-yl)-quinolin-2-ylmethanone;hydrochloride

tert-butyl 4-formyl-4-propylpiperidine-1-carboxylate;tert-butyl 4-[hydroxy(quinolin-2-yl)methyl]-4-propylpiperidine-1-carboxylate;tert-butyl 4-propyl-4-(quinoline-2-carbonyl)piperidine-1-carboxylate;2-chloroquinoline;dioxomanganese;2-iodoquinoline;methane;(4-propylpiperidin-4-yl)-quinolin-2-ylmethanone;hydrochloride (PubChem CID 158267476) has the molecular formula C97H126Cl2IMnN9O12 and a molecular weight of 1862.87 g/mol. Its IUPAC name is tert-butyl 4-formyl-4-propylpiperidine-1-carboxylate;tert-butyl 4-[hydroxy(quinolin-2-yl)methyl]-4-propylpiperidine-1-carboxylate;tert-butyl 4-propyl-4-(quinoline-2-carbonyl)piperidine-1-carboxylate;2-chloroquinoline;dioxomanganese;2-iodoquinoline;methane;(4-propylpiperidin-4-yl)-quinolin-2-ylmethanone;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-formyl-4-propylpiperidine-1-carboxylate;tert-butyl 4-[hydroxy(quinolin-2-yl)methyl]-4-propylpiperidine-1-carboxylate;tert-butyl 4-propyl-4-(quinoline-2-carbonyl)piperidine-1-carboxylate;2-chloroquinoline;dioxomanganese;2-iodoquinoline;methane;(4-propylpiperidin-4-yl)-quinolin-2-ylmethanone;hydrochloride
PubChem CID158267476
Molecular FormulaC97H126Cl2IMnN9O12
Molecular Weight1862.87 g/mol
Exact Mass1860.73
IUPAC Nametert-butyl 4-formyl-4-propylpiperidine-1-carboxylate;tert-butyl 4-[hydroxy(quinolin-2-yl)methyl]-4-propylpiperidine-1-carboxylate;tert-butyl 4-propyl-4-(quinoline-2-carbonyl)piperidine-1-carboxylate;2-chloroquinoline;dioxomanganese;2-iodoquinoline;methane;(4-propylpiperidin-4-yl)-quinolin-2-ylmethanone;hydrochloride
SMILESC.CCCC1(C(=O)c2ccc3ccccc3n2)CCN(C(=O)OC(C)(C)C)CC1.CCCC1(C(=O)c2ccc3ccccc3n2)CCNCC1.CCCC1(C(O)c2ccc3ccccc3n2)CCN(C(=O)OC(C)(C)C)CC1.CCCC1(C=O)CCN(C(=O)OC(C)(C)C)CC1.Cl.Clc1ccc2ccccc2n1.Ic1ccc2ccccc2n1.O=[Mn]=O
InChIInChI=1S/C23H32N2O3.C23H30N2O3.C18H22N2O.C14H25NO3.C9H6ClN.C9H6IN.CH4.ClH.Mn.2O/c2*1-5-12-23(13-15-25(16-14-23)21(27)28-22(2,3)4)20(26)19-11-10-17-8-6-7-9-18(17)24-19;1-2-9-18(10-12-19-13-11-18)17(21)16-8-7-14-5-3-4-6-15(14)20-16;1-5-6-14(11-16)7-9-15(10-8-14)12(17)18-13(2,3)4;2*10-9-6-5-7-3-1-2-4-8(7)11-9;;;;;/h6-11,20,26H,5,12-16H2,1-4H3;6-11H,5,12-16H2,1-4H3;3-8,19H,2,9-13H2,1H3;11H,5-10H2,1-4H3;2*1-6H;1H4;1H;;;
InChIKeyVFOJVWREPSRDFF-UHFFFAOYSA-N
XLogP23.46
TPSA270.68 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001862.87
LogP ≤ 523.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-formyl-4-propylpiperidine-1-carboxylate;tert-butyl 4-[hydroxy(quinolin-2-yl)methyl]-4-propylpiperidine-1-carboxylate;tert-butyl 4-propyl-4-(quinoline-2-carbonyl)piperidine-1-carboxylate;2-chloroquinoline;dioxomanganese;2-iodoquinoline;methane;(4-propylpiperidin-4-yl)-quinolin-2-ylmethanone;hydrochloride?
The IUPAC name of tert-butyl 4-formyl-4-propylpiperidine-1-carboxylate;tert-butyl 4-[hydroxy(quinolin-2-yl)methyl]-4-propylpiperidine-1-carboxylate;tert-butyl 4-propyl-4-(quinoline-2-carbonyl)piperidine-1-carboxylate;2-chloroquinoline;dioxomanganese;2-iodoquinoline;methane;(4-propylpiperidin-4-yl)-quinolin-2-ylmethanone;hydrochloride (CID 158267476) is tert-butyl 4-formyl-4-propylpiperidine-1-carboxylate;tert-butyl 4-[hydroxy(quinolin-2-yl)methyl]-4-propylpiperidine-1-carboxylate;tert-butyl 4-propyl-4-(quinoline-2-carbonyl)piperidine-1-carboxylate;2-chloroquinoline;dioxomanganese;2-iodoquinoline;methane;(4-propylpiperidin-4-yl)-quinolin-2-ylmethanone;hydrochloride.
What is the SMILES notation for tert-butyl 4-formyl-4-propylpiperidine-1-carboxylate;tert-butyl 4-[hydroxy(quinolin-2-yl)methyl]-4-propylpiperidine-1-carboxylate;tert-butyl 4-propyl-4-(quinoline-2-carbonyl)piperidine-1-carboxylate;2-chloroquinoline;dioxomanganese;2-iodoquinoline;methane;(4-propylpiperidin-4-yl)-quinolin-2-ylmethanone;hydrochloride?
The canonical SMILES for tert-butyl 4-formyl-4-propylpiperidine-1-carboxylate;tert-butyl 4-[hydroxy(quinolin-2-yl)methyl]-4-propylpiperidine-1-carboxylate;tert-butyl 4-propyl-4-(quinoline-2-carbonyl)piperidine-1-carboxylate;2-chloroquinoline;dioxomanganese;2-iodoquinoline;methane;(4-propylpiperidin-4-yl)-quinolin-2-ylmethanone;hydrochloride is C.CCCC1(C(=O)c2ccc3ccccc3n2)CCN(C(=O)OC(C)(C)C)CC1.CCCC1(C(=O)c2ccc3ccccc3n2)CCNCC1.CCCC1(C(O)c2ccc3ccccc3n2)CCN(C(=O)OC(C)(C)C)CC1.CCCC1(C=O)CCN(C(=O)OC(C)(C)C)CC1.Cl.Clc1ccc2ccccc2n1.Ic1ccc2ccccc2n1.O=[Mn]=O.
What is the InChIKey of tert-butyl 4-formyl-4-propylpiperidine-1-carboxylate;tert-butyl 4-[hydroxy(quinolin-2-yl)methyl]-4-propylpiperidine-1-carboxylate;tert-butyl 4-propyl-4-(quinoline-2-carbonyl)piperidine-1-carboxylate;2-chloroquinoline;dioxomanganese;2-iodoquinoline;methane;(4-propylpiperidin-4-yl)-quinolin-2-ylmethanone;hydrochloride?
The InChIKey is VFOJVWREPSRDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O3.C23H30N2O3.C18H22N2O.C14H25NO3.C9H6ClN.C9H6IN.CH4.ClH.Mn.2O/c2*1-5-12-23(13-15-25(16-14-23)21(27)28-22(2,3)4)20(26)19-11-10-17-8-6-7-9-18(17)24-19;1-2-9-18(10-12-19-13-11-18)17(21)16-8-7-14-5-3-4-6-15(14)20-16;1-5-6-14(11-16)7-9-15(10-8-14)12(17)18-13(2,3)4;2*10-9-6-5-7-3-1-2-4-8(7)11-9;;;;;/h6-11,20,26H,5,12-16H2,1-4H3;6-11H,5,12-16H2,1-4H3;3-8,19H,2,9-13H2,1H3;11H,5-10H2,1-4H3;2*1-6H;1H4;1H;;;.
What are the key properties of tert-butyl 4-formyl-4-propylpiperidine-1-carboxylate;tert-butyl 4-[hydroxy(quinolin-2-yl)methyl]-4-propylpiperidine-1-carboxylate;tert-butyl 4-propyl-4-(quinoline-2-carbonyl)piperidine-1-carboxylate;2-chloroquinoline;dioxomanganese;2-iodoquinoline;methane;(4-propylpiperidin-4-yl)-quinolin-2-ylmethanone;hydrochloride?
tert-butyl 4-formyl-4-propylpiperidine-1-carboxylate;tert-butyl 4-[hydroxy(quinolin-2-yl)methyl]-4-propylpiperidine-1-carboxylate;tert-butyl 4-propyl-4-(quinoline-2-carbonyl)piperidine-1-carboxylate;2-chloroquinoline;dioxomanganese;2-iodoquinoline;methane;(4-propylpiperidin-4-yl)-quinolin-2-ylmethanone;hydrochloride has a molecular weight of 1862.87 g/mol, XLogP of 23.46, 15 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-formyl-4-propylpiperidine-1-carboxylate;tert-butyl 4-[hydroxy(quinolin-2-yl)methyl]-4-propylpiperidine-1-carboxylate;tert-butyl 4-propyl-4-(quinoline-2-carbonyl)piperidine-1-carboxylate;2-chloroquinoline;dioxomanganese;2-iodoquinoline;methane;(4-propylpiperidin-4-yl)-quinolin-2-ylmethanone;hydrochloride is sourced from PubChem (CID 158267476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).