tert-butyl (2S)-4-[1-[4-[2,6-bis(phenylmethoxy)pyridine-3-carboximidoyl]-3-(methylamino)phenyl]piperidin-4-yl]oxy-2-methylpiperidine-1-carboxylate;methane

C44H57N5O5 — CID 178161240

IUPACtert-butyl (2S)-4-[1-[4-[2,6-bis(phenylmethoxy)pyridine-3-carboximidoyl]-3-(methylamino)phenyl]piperidin-4-yl]oxy-2-methylpiperidine-1-carboxylate;methane
SMILESC.[H]/N=C(/c1ccc(N2CCC(OC3CCN(C(=O)OC(C)(C)C)[C@@H](C)C3)CC2)cc1NC)c1ccc(OCc2ccccc2)nc1OCc1ccccc1
InChIInChI=1S/C43H53N5O5.CH4/c1-30-26-35(22-25-48(30)42(49)53-43(2,3)4)52-34-20-23-47(24-21-34)33-16-17-36(38(27-33)45-5)40(44)37-18-19-39(50-28-31-12-8-6-9-13-31)46-41(37)51-29-32-14-10-7-11-15-32;/h6-19,27,30,34-35,44-45H,20-26,28-29H2,1-5H3;1H4/b44-40-;/t30-,35?;/m0./s1
InChIKeyZPLUFGFINUSSHZ-XGEYZYLISA-N
MW735.97 g/mol
LogP9.11
Rot. Bonds12

About tert-butyl (2S)-4-[1-[4-[2,6-bis(phenylmethoxy)pyridine-3-carboximidoyl]-3-(methylamino)phenyl]piperidin-4-yl]oxy-2-methylpiperidine-1-carboxylate;methane

tert-butyl (2S)-4-[1-[4-[2,6-bis(phenylmethoxy)pyridine-3-carboximidoyl]-3-(methylamino)phenyl]piperidin-4-yl]oxy-2-methylpiperidine-1-carboxylate;methane (PubChem CID 178161240) has the molecular formula C44H57N5O5 and a molecular weight of 735.97 g/mol. Its IUPAC name is tert-butyl (2S)-4-[1-[4-[2,6-bis(phenylmethoxy)pyridine-3-carboximidoyl]-3-(methylamino)phenyl]piperidin-4-yl]oxy-2-methylpiperidine-1-carboxylate;methane.

Molecular Properties

Compound Nametert-butyl (2S)-4-[1-[4-[2,6-bis(phenylmethoxy)pyridine-3-carboximidoyl]-3-(methylamino)phenyl]piperidin-4-yl]oxy-2-methylpiperidine-1-carboxylate;methane
PubChem CID178161240
Molecular FormulaC44H57N5O5
Molecular Weight735.97 g/mol
Exact Mass735.44
IUPAC Nametert-butyl (2S)-4-[1-[4-[2,6-bis(phenylmethoxy)pyridine-3-carboximidoyl]-3-(methylamino)phenyl]piperidin-4-yl]oxy-2-methylpiperidine-1-carboxylate;methane
SMILESC.[H]/N=C(/c1ccc(N2CCC(OC3CCN(C(=O)OC(C)(C)C)[C@@H](C)C3)CC2)cc1NC)c1ccc(OCc2ccccc2)nc1OCc1ccccc1
InChIInChI=1S/C43H53N5O5.CH4/c1-30-26-35(22-25-48(30)42(49)53-43(2,3)4)52-34-20-23-47(24-21-34)33-16-17-36(38(27-33)45-5)40(44)37-18-19-39(50-28-31-12-8-6-9-13-31)46-41(37)51-29-32-14-10-7-11-15-32;/h6-19,27,30,34-35,44-45H,20-26,28-29H2,1-5H3;1H4/b44-40-;/t30-,35?;/m0./s1
InChIKeyZPLUFGFINUSSHZ-XGEYZYLISA-N
XLogP9.11
TPSA109.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.97
LogP ≤ 59.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[1-[4-[2,6-bis(phenylmethoxy)pyridine-3-carboximidoyl]-3-(methylamino)phenyl]piperidin-4-yl]methyl]-3-fluoropiperidine-1-carboxylate
CID 178161700
tert-butyl 3-[(1E)-2-[1-[4-[2,6-bis(phenylmethoxy)pyridine-3-carboximidoyl]-3-(methylamino)phenyl]piperidin-4-yl]buta-1,3-dienyl]-2-methyl-8-azaspiro[4.5]dec-2-ene-8-carboxylate
CID 178161147
tert-butyl 3-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]oxyazetidine-1-carboxylate;ethane
CID 177361987
tert-butyl N-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]carbamate
CID 171431395
tert-butyl 4-[3-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]phenyl]piperazine-1-carboxylate
CID 170625591
tert-butyl N-[[1-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]carbamate
CID 156507454
tert-butyl 4-[2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-4-pyridinyl]piperazine-1-carboxylate
CID 167463324
tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazine-1-carboxylate
CID 167463630
5-bromo-N-methyl-2-[2-phenylmethoxy-6-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]pyridine-3-carboximidoyl]aniline;ethane
CID 156799079
tert-butyl (2S,4R)-4-(1-benzylpyridin-1-ium-4-yl)oxy-2-methylpiperidine-1-carboxylate
CID 178161354
tert-butyl N-[4-[2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]ethylamino]cyclohexyl]carbamate
CID 178015431
tert-butyl (1S,6R)-5-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]azetidin-3-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate
CID 177363752

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[1-[4-[2,6-bis(phenylmethoxy)pyridine-3-carboximidoyl]-3-(methylamino)phenyl]piperidin-4-yl]oxy-2-methylpiperidine-1-carboxylate;methane?
The IUPAC name of tert-butyl (2S)-4-[1-[4-[2,6-bis(phenylmethoxy)pyridine-3-carboximidoyl]-3-(methylamino)phenyl]piperidin-4-yl]oxy-2-methylpiperidine-1-carboxylate;methane (CID 178161240) is tert-butyl (2S)-4-[1-[4-[2,6-bis(phenylmethoxy)pyridine-3-carboximidoyl]-3-(methylamino)phenyl]piperidin-4-yl]oxy-2-methylpiperidine-1-carboxylate;methane.
What is the SMILES notation for tert-butyl (2S)-4-[1-[4-[2,6-bis(phenylmethoxy)pyridine-3-carboximidoyl]-3-(methylamino)phenyl]piperidin-4-yl]oxy-2-methylpiperidine-1-carboxylate;methane?
The canonical SMILES for tert-butyl (2S)-4-[1-[4-[2,6-bis(phenylmethoxy)pyridine-3-carboximidoyl]-3-(methylamino)phenyl]piperidin-4-yl]oxy-2-methylpiperidine-1-carboxylate;methane is C.[H]/N=C(/c1ccc(N2CCC(OC3CCN(C(=O)OC(C)(C)C)[C@@H](C)C3)CC2)cc1NC)c1ccc(OCc2ccccc2)nc1OCc1ccccc1.
What is the InChIKey of tert-butyl (2S)-4-[1-[4-[2,6-bis(phenylmethoxy)pyridine-3-carboximidoyl]-3-(methylamino)phenyl]piperidin-4-yl]oxy-2-methylpiperidine-1-carboxylate;methane?
The InChIKey is ZPLUFGFINUSSHZ-XGEYZYLISA-N. The full InChI is InChI=1S/C43H53N5O5.CH4/c1-30-26-35(22-25-48(30)42(49)53-43(2,3)4)52-34-20-23-47(24-21-34)33-16-17-36(38(27-33)45-5)40(44)37-18-19-39(50-28-31-12-8-6-9-13-31)46-41(37)51-29-32-14-10-7-11-15-32;/h6-19,27,30,34-35,44-45H,20-26,28-29H2,1-5H3;1H4/b44-40-;/t30-,35?;/m0./s1.
What are the key properties of tert-butyl (2S)-4-[1-[4-[2,6-bis(phenylmethoxy)pyridine-3-carboximidoyl]-3-(methylamino)phenyl]piperidin-4-yl]oxy-2-methylpiperidine-1-carboxylate;methane?
tert-butyl (2S)-4-[1-[4-[2,6-bis(phenylmethoxy)pyridine-3-carboximidoyl]-3-(methylamino)phenyl]piperidin-4-yl]oxy-2-methylpiperidine-1-carboxylate;methane has a molecular weight of 735.97 g/mol, XLogP of 9.11, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[1-[4-[2,6-bis(phenylmethoxy)pyridine-3-carboximidoyl]-3-(methylamino)phenyl]piperidin-4-yl]oxy-2-methylpiperidine-1-carboxylate;methane is sourced from PubChem (CID 178161240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).