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

C55H78N6O6 — CID 157418228

IUPACtert-butyl (2S)-2-[[5-[4-[2-[(4-methylphenyl)methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[4-[2-[(4-methylphenyl)methoxy]ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine
SMILESCc1ccc(COCCC2CCN(c3cncc(OC[C@@H]4CCCN4)c3)CC2)cc1.Cc1ccc(COCCC2CCN(c3cncc(OC[C@@H]4CCCN4C(=O)OC(C)(C)C)c3)CC2)cc1
InChIInChI=1S/C30H43N3O4.C25H35N3O2/c1-23-7-9-25(10-8-23)21-35-17-13-24-11-15-32(16-12-24)27-18-28(20-31-19-27)36-22-26-6-5-14-33(26)29(34)37-30(2,3)4;1-20-4-6-22(7-5-20)18-29-14-10-21-8-12-28(13-9-21)24-15-25(17-26-16-24)30-19-23-3-2-11-27-23/h7-10,18-20,24,26H,5-6,11-17,21-22H2,1-4H3;4-7,15-17,21,23,27H,2-3,8-14,18-19H2,1H3/t26-;23-/m00/s1
InChIKeyBPCGDDSCPPXQGN-YNQCQYGSSA-N
MW919.26 g/mol
LogP10.34
Rot. Bonds18

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

tert-butyl (2S)-2-[[5-[4-[2-[(4-methylphenyl)methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[4-[2-[(4-methylphenyl)methoxy]ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine (PubChem CID 157418228) has the molecular formula C55H78N6O6 and a molecular weight of 919.26 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[5-[4-[2-[(4-methylphenyl)methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[4-[2-[(4-methylphenyl)methoxy]ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[5-[4-[2-[(4-methylphenyl)methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[4-[2-[(4-methylphenyl)methoxy]ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine
PubChem CID157418228
Molecular FormulaC55H78N6O6
Molecular Weight919.26 g/mol
Exact Mass918.60
IUPAC Nametert-butyl (2S)-2-[[5-[4-[2-[(4-methylphenyl)methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[4-[2-[(4-methylphenyl)methoxy]ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine
SMILESCc1ccc(COCCC2CCN(c3cncc(OC[C@@H]4CCCN4)c3)CC2)cc1.Cc1ccc(COCCC2CCN(c3cncc(OC[C@@H]4CCCN4C(=O)OC(C)(C)C)c3)CC2)cc1
InChIInChI=1S/C30H43N3O4.C25H35N3O2/c1-23-7-9-25(10-8-23)21-35-17-13-24-11-15-32(16-12-24)27-18-28(20-31-19-27)36-22-26-6-5-14-33(26)29(34)37-30(2,3)4;1-20-4-6-22(7-5-20)18-29-14-10-21-8-12-28(13-9-21)24-15-25(17-26-16-24)30-19-23-3-2-11-27-23/h7-10,18-20,24,26H,5-6,11-17,21-22H2,1-4H3;4-7,15-17,21,23,27H,2-3,8-14,18-19H2,1H3/t26-;23-/m00/s1
InChIKeyBPCGDDSCPPXQGN-YNQCQYGSSA-N
XLogP10.34
TPSA110.75 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.26
LogP ≤ 510.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Related Compounds

3-[4-[2-[(3-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine
CID 46190993
5-[(Tert-butoxycarbonyl)amino]pyridin-3-yl 4-{4-[(3-fluorobenzyl)oxy]phenoxy}piperidine-1-carboxylate
CID 57421844
3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]pyridine
CID 59371277
3-[[1-(tert-Butoxycarbonyl)-2(S)-pyrrolidinyl]methoxy]-5-[4-[2-[4-(trifluoromethyl)benzyloxy]ethyl]-1-piperidinyl]pyridine
CID 59371289
3-[4-[2-[(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine
CID 59371355
3-[4-[2-[(2-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine
CID 59371697
3-[[1-(tert-Butoxycarbonyl)-2(S)-pyrrolidinyl]methoxy]-5-[4-[2-(4-fluorobenzyloxy)ethyl]-1-piperidinyl]pyridine
CID 59371748
3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]pyridine;hydrochloride
CID 68612135
3-(Pyrrolidin-2-ylmethoxy)-5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]pyridine
CID 72272896
Tert-butyl 2-[[5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
CID 72272906
3-[4-[2-[(4-Fluorophenyl)methoxy]ethyl]piperidin-1-yl]-5-(pyrrolidin-2-ylmethoxy)pyridine
CID 72272947
3-[4-[2-[(2-Fluorophenyl)methoxy]ethyl]piperidin-1-yl]-5-(pyrrolidin-2-ylmethoxy)pyridine
CID 72273190

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[5-[4-[2-[(4-methylphenyl)methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[4-[2-[(4-methylphenyl)methoxy]ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine?
The IUPAC name of tert-butyl (2S)-2-[[5-[4-[2-[(4-methylphenyl)methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[4-[2-[(4-methylphenyl)methoxy]ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine (CID 157418228) is tert-butyl (2S)-2-[[5-[4-[2-[(4-methylphenyl)methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[4-[2-[(4-methylphenyl)methoxy]ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine.
What is the SMILES notation for tert-butyl (2S)-2-[[5-[4-[2-[(4-methylphenyl)methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[4-[2-[(4-methylphenyl)methoxy]ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine?
The canonical SMILES for tert-butyl (2S)-2-[[5-[4-[2-[(4-methylphenyl)methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[4-[2-[(4-methylphenyl)methoxy]ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine is Cc1ccc(COCCC2CCN(c3cncc(OC[C@@H]4CCCN4)c3)CC2)cc1.Cc1ccc(COCCC2CCN(c3cncc(OC[C@@H]4CCCN4C(=O)OC(C)(C)C)c3)CC2)cc1.
What is the InChIKey of tert-butyl (2S)-2-[[5-[4-[2-[(4-methylphenyl)methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[4-[2-[(4-methylphenyl)methoxy]ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine?
The InChIKey is BPCGDDSCPPXQGN-YNQCQYGSSA-N. The full InChI is InChI=1S/C30H43N3O4.C25H35N3O2/c1-23-7-9-25(10-8-23)21-35-17-13-24-11-15-32(16-12-24)27-18-28(20-31-19-27)36-22-26-6-5-14-33(26)29(34)37-30(2,3)4;1-20-4-6-22(7-5-20)18-29-14-10-21-8-12-28(13-9-21)24-15-25(17-26-16-24)30-19-23-3-2-11-27-23/h7-10,18-20,24,26H,5-6,11-17,21-22H2,1-4H3;4-7,15-17,21,23,27H,2-3,8-14,18-19H2,1H3/t26-;23-/m00/s1.
What are the key properties of tert-butyl (2S)-2-[[5-[4-[2-[(4-methylphenyl)methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[4-[2-[(4-methylphenyl)methoxy]ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine?
tert-butyl (2S)-2-[[5-[4-[2-[(4-methylphenyl)methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[4-[2-[(4-methylphenyl)methoxy]ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine has a molecular weight of 919.26 g/mol, XLogP of 10.34, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[5-[4-[2-[(4-methylphenyl)methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[4-[2-[(4-methylphenyl)methoxy]ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine is sourced from PubChem (CID 157418228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).