tert-butyl N-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]carbamate

C35H39N3O4 — CID 171431395

IUPACtert-butyl N-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)cc2)CC1
InChIInChI=1S/C35H39N3O4/c1-35(2,3)42-34(39)36-29-20-22-38(23-21-29)30-16-14-28(15-17-30)31-18-19-32(40-24-26-10-6-4-7-11-26)37-33(31)41-25-27-12-8-5-9-13-27/h4-19,29H,20-25H2,1-3H3,(H,36,39)
InChIKeyWDKIMGKARLJZPL-UHFFFAOYSA-N
MW565.71 g/mol
LogP7.40
Rot. Bonds9

About tert-butyl N-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]carbamate (PubChem CID 171431395) has the molecular formula C35H39N3O4 and a molecular weight of 565.71 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]carbamate
PubChem CID171431395
Molecular FormulaC35H39N3O4
Molecular Weight565.71 g/mol
Exact Mass565.29
IUPAC Nametert-butyl N-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)cc2)CC1
InChIInChI=1S/C35H39N3O4/c1-35(2,3)42-34(39)36-29-20-22-38(23-21-29)30-16-14-28(15-17-30)31-18-19-32(40-24-26-10-6-4-7-11-26)37-33(31)41-25-27-12-8-5-9-13-27/h4-19,29H,20-25H2,1-3H3,(H,36,39)
InChIKeyWDKIMGKARLJZPL-UHFFFAOYSA-N
XLogP7.40
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.71
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[4-[2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]ethylamino]cyclohexyl]carbamate
CID 178015431
tert-butyl 3-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]oxyazetidine-1-carboxylate;ethane
CID 177361987
tert-butyl 4-[[4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 166112889
benzyl N-[1-[5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-pyridinyl]piperidin-4-yl]carbamate
CID 171108525
tert-butyl 6-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
CID 170979767
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
tert-butyl N-[5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-pyridinyl]carbamate
CID 166552767
tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazine-1-carboxylate
CID 167463630
1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazine
CID 171491745
1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]-4-butylpiperazine
CID 175796163
tert-butyl N-(2-phenylmethoxy-5,6,7,8-tetrahydroquinolin-6-yl)carbamate
CID 169122682
tert-butyl 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]piperazine-1-carboxylate
CID 166168823

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]carbamate (CID 171431395) is tert-butyl N-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2ccc(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)cc2)CC1.
What is the InChIKey of tert-butyl N-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]carbamate?
The InChIKey is WDKIMGKARLJZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N3O4/c1-35(2,3)42-34(39)36-29-20-22-38(23-21-29)30-16-14-28(15-17-30)31-18-19-32(40-24-26-10-6-4-7-11-26)37-33(31)41-25-27-12-8-5-9-13-27/h4-19,29H,20-25H2,1-3H3,(H,36,39).
What are the key properties of tert-butyl N-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]carbamate has a molecular weight of 565.71 g/mol, XLogP of 7.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 171431395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).