tert-butyl (2S)-2-[[5-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine

C51H72N8O6 — CID 162232789

IUPACtert-butyl (2S)-2-[[5-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1COc1cncc(N2CCC(CCOCc3cccnc3)CC2)c1.c1cncc(COCCC2CCN(c3cncc(OC[C@@H]4CCCN4)c3)CC2)c1
InChIInChI=1S/C28H40N4O4.C23H32N4O2/c1-28(2,3)36-27(33)32-12-5-7-24(32)21-35-26-16-25(18-30-19-26)31-13-8-22(9-14-31)10-15-34-20-23-6-4-11-29-17-23;1-3-20(14-24-8-1)17-28-12-7-19-5-10-27(11-6-19)22-13-23(16-25-15-22)29-18-21-4-2-9-26-21/h4,6,11,16-19,22,24H,5,7-10,12-15,20-21H2,1-3H3;1,3,8,13-16,19,21,26H,2,4-7,9-12,17-18H2/t24-;21-/m00/s1
InChIKeyZVQRHHAEROKSIH-SZPPVXOUSA-N
MW893.19 g/mol
LogP8.51
Rot. Bonds18

About tert-butyl (2S)-2-[[5-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine

tert-butyl (2S)-2-[[5-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine (PubChem CID 162232789) has the molecular formula C51H72N8O6 and a molecular weight of 893.19 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[5-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[5-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine
PubChem CID162232789
Molecular FormulaC51H72N8O6
Molecular Weight893.19 g/mol
Exact Mass892.56
IUPAC Nametert-butyl (2S)-2-[[5-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1COc1cncc(N2CCC(CCOCc3cccnc3)CC2)c1.c1cncc(COCCC2CCN(c3cncc(OC[C@@H]4CCCN4)c3)CC2)c1
InChIInChI=1S/C28H40N4O4.C23H32N4O2/c1-28(2,3)36-27(33)32-12-5-7-24(32)21-35-26-16-25(18-30-19-26)31-13-8-22(9-14-31)10-15-34-20-23-6-4-11-29-17-23;1-3-20(14-24-8-1)17-28-12-7-19-5-10-27(11-6-19)22-13-23(16-25-15-22)29-18-21-4-2-9-26-21/h4,6,11,16-19,22,24H,5,7-10,12-15,20-21H2,1-3H3;1,3,8,13-16,19,21,26H,2,4-7,9-12,17-18H2/t24-;21-/m00/s1
InChIKeyZVQRHHAEROKSIH-SZPPVXOUSA-N
XLogP8.51
TPSA136.53 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500893.19
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[[5-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine with MolForge

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Related Compounds

tert-butyl (2S)-2-[[5-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
CID 59371508
3-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine
CID 59371754
tert-butyl (2S)-2-[[5-[(3S)-3-(3-phenylmethoxypropyl)pyrrolidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[(3S)-1-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]pyrrolidin-3-yl]propan-1-ol
CID 157324845
CID 89061498
CID 89061498
tert-butyl 2-[2-(pyridin-3-ylmethoxy)ethyl]piperidine-1-carboxylate
CID 71631648
tert-butyl (2S)-2-(pyridin-4-yloxymethyl)pyrrolidine-1-carboxylate;4-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine
CID 158131089
tert-butyl (2S)-2-[[5-[3-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propan-1-ol
CID 157086129
3-[5-[[(2R)-azetidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;tert-butyl (2R)-2-[[5-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 158454131
tert-butyl (3S)-3-[2-(pyridin-3-ylmethoxy)ethyl]piperidine-1-carboxylate
CID 97172197
3-[3-(3-phenylmethoxypropyl)piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine;hydrochloride
CID 68612270
tert-butyl (2R)-2-[(5-bromo-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 15480236
tert-butyl (2S)-2-[[5-(3-fluoropropyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
CID 68826364

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[5-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine?
The IUPAC name of tert-butyl (2S)-2-[[5-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine (CID 162232789) is tert-butyl (2S)-2-[[5-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine.
What is the SMILES notation for tert-butyl (2S)-2-[[5-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine?
The canonical SMILES for tert-butyl (2S)-2-[[5-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine is CC(C)(C)OC(=O)N1CCC[C@H]1COc1cncc(N2CCC(CCOCc3cccnc3)CC2)c1.c1cncc(COCCC2CCN(c3cncc(OC[C@@H]4CCCN4)c3)CC2)c1.
What is the InChIKey of tert-butyl (2S)-2-[[5-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine?
The InChIKey is ZVQRHHAEROKSIH-SZPPVXOUSA-N. The full InChI is InChI=1S/C28H40N4O4.C23H32N4O2/c1-28(2,3)36-27(33)32-12-5-7-24(32)21-35-26-16-25(18-30-19-26)31-13-8-22(9-14-31)10-15-34-20-23-6-4-11-29-17-23;1-3-20(14-24-8-1)17-28-12-7-19-5-10-27(11-6-19)22-13-23(16-25-15-22)29-18-21-4-2-9-26-21/h4,6,11,16-19,22,24H,5,7-10,12-15,20-21H2,1-3H3;1,3,8,13-16,19,21,26H,2,4-7,9-12,17-18H2/t24-;21-/m00/s1.
What are the key properties of tert-butyl (2S)-2-[[5-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine?
tert-butyl (2S)-2-[[5-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine has a molecular weight of 893.19 g/mol, XLogP of 8.51, 18 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[5-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine is sourced from PubChem (CID 162232789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).