tert-butyl 3-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]oxyazetidine-1-carboxylate;ethane

C42H55N3O5 — CID 177361987

IUPACtert-butyl 3-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]oxyazetidine-1-carboxylate;ethane
SMILESCC.CC.CC(C)(C)OC(=O)N1CC(OC2CCN(c3ccc(-c4ccc(OCc5ccccc5)nc4OCc4ccccc4)cc3)CC2)C1
InChIInChI=1S/C38H43N3O5.2C2H6/c1-38(2,3)46-37(42)41-24-33(25-41)45-32-20-22-40(23-21-32)31-16-14-30(15-17-31)34-18-19-35(43-26-28-10-6-4-7-11-28)39-36(34)44-27-29-12-8-5-9-13-29;2*1-2/h4-19,32-33H,20-27H2,1-3H3;2*1-2H3
InChIKeyHHNPMNBOABIXLA-UHFFFAOYSA-N
MW681.92 g/mol
LogP9.56
Rot. Bonds10

About tert-butyl 3-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]oxyazetidine-1-carboxylate;ethane

tert-butyl 3-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]oxyazetidine-1-carboxylate;ethane (PubChem CID 177361987) has the molecular formula C42H55N3O5 and a molecular weight of 681.92 g/mol. Its IUPAC name is tert-butyl 3-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]oxyazetidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 3-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]oxyazetidine-1-carboxylate;ethane
PubChem CID177361987
Molecular FormulaC42H55N3O5
Molecular Weight681.92 g/mol
Exact Mass681.41
IUPAC Nametert-butyl 3-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]oxyazetidine-1-carboxylate;ethane
SMILESCC.CC.CC(C)(C)OC(=O)N1CC(OC2CCN(c3ccc(-c4ccc(OCc5ccccc5)nc4OCc4ccccc4)cc3)CC2)C1
InChIInChI=1S/C38H43N3O5.2C2H6/c1-38(2,3)46-37(42)41-24-33(25-41)45-32-20-22-40(23-21-32)31-16-14-30(15-17-31)34-18-19-35(43-26-28-10-6-4-7-11-28)39-36(34)44-27-29-12-8-5-9-13-29;2*1-2/h4-19,32-33H,20-27H2,1-3H3;2*1-2H3
InChIKeyHHNPMNBOABIXLA-UHFFFAOYSA-N
XLogP9.56
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.92
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]oxyazetidine-1-carboxylate;ethane with MolForge

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Related Compounds

tert-butyl 4-[[4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 166112889
tert-butyl N-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]carbamate
CID 171431395
tert-butyl 6-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
CID 170979767
tert-butyl N-[4-[2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]ethylamino]cyclohexyl]carbamate
CID 178015431
tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazine-1-carboxylate
CID 167463630
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 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]piperazine-1-carboxylate
CID 166168823
tert-butyl 4-[2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-4-pyridinyl]piperazine-1-carboxylate
CID 167463324
1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazine
CID 171491745
tert-butyl 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-3,3-difluoropiperidine-1-carboxylate
CID 166169038
4-[1-[5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-pyridinyl]-2-methylpropan-2-yl]oxypiperidine-1-carboxylic acid
CID 175555659
[(2R)-4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]morpholin-2-yl]methanol
CID 176885958

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]oxyazetidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 3-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]oxyazetidine-1-carboxylate;ethane (CID 177361987) is tert-butyl 3-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]oxyazetidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 3-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]oxyazetidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 3-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]oxyazetidine-1-carboxylate;ethane is CC.CC.CC(C)(C)OC(=O)N1CC(OC2CCN(c3ccc(-c4ccc(OCc5ccccc5)nc4OCc4ccccc4)cc3)CC2)C1.
What is the InChIKey of tert-butyl 3-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]oxyazetidine-1-carboxylate;ethane?
The InChIKey is HHNPMNBOABIXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N3O5.2C2H6/c1-38(2,3)46-37(42)41-24-33(25-41)45-32-20-22-40(23-21-32)31-16-14-30(15-17-31)34-18-19-35(43-26-28-10-6-4-7-11-28)39-36(34)44-27-29-12-8-5-9-13-29;2*1-2/h4-19,32-33H,20-27H2,1-3H3;2*1-2H3.
What are the key properties of tert-butyl 3-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]oxyazetidine-1-carboxylate;ethane?
tert-butyl 3-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]oxyazetidine-1-carboxylate;ethane has a molecular weight of 681.92 g/mol, XLogP of 9.56, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]oxyazetidine-1-carboxylate;ethane is sourced from PubChem (CID 177361987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).