tert-butyl 4-[2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-4-pyridinyl]piperazine-1-carboxylate

C33H36N4O4 — CID 167463324

IUPACtert-butyl 4-[2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-4-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccnc(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)c2)CC1
InChIInChI=1S/C33H36N4O4/c1-33(2,3)41-32(38)37-20-18-36(19-21-37)27-16-17-34-29(22-27)28-14-15-30(39-23-25-10-6-4-7-11-25)35-31(28)40-24-26-12-8-5-9-13-26/h4-17,22H,18-21,23-24H2,1-3H3
InChIKeyHORHGNDEOPCWDQ-UHFFFAOYSA-N
MW552.68 g/mol
LogP6.36
Rot. Bonds8

About tert-butyl 4-[2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-4-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-4-pyridinyl]piperazine-1-carboxylate (PubChem CID 167463324) has the molecular formula C33H36N4O4 and a molecular weight of 552.68 g/mol. Its IUPAC name is tert-butyl 4-[2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-4-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-4-pyridinyl]piperazine-1-carboxylate
PubChem CID167463324
Molecular FormulaC33H36N4O4
Molecular Weight552.68 g/mol
Exact Mass552.27
IUPAC Nametert-butyl 4-[2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-4-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccnc(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)c2)CC1
InChIInChI=1S/C33H36N4O4/c1-33(2,3)41-32(38)37-20-18-36(19-21-37)27-16-17-34-29(22-27)28-14-15-30(39-23-25-10-6-4-7-11-25)35-31(28)40-24-26-12-8-5-9-13-26/h4-17,22H,18-21,23-24H2,1-3H3
InChIKeyHORHGNDEOPCWDQ-UHFFFAOYSA-N
XLogP6.36
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-4-pyridinyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazine-1-carboxylate
CID 167463630
tert-butyl 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]piperazine-1-carboxylate
CID 166168823
tert-butyl 4-[3-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]phenyl]piperazine-1-carboxylate
CID 170625591
tert-butyl 4-[[4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 166112889
tert-butyl 4-[6-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-5-fluoro-3-pyridinyl]piperazine-1-carboxylate
CID 178100422
tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-chloroquinolin-6-yl]-4-hydroxypiperidine-1-carboxylate
CID 177016359
tert-butyl 4-[[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperazin-1-yl]methyl]-4-methylpiperidine-1-carboxylate
CID 178161213
tert-butyl 6-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
CID 170979767
tert-butyl 3-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]oxyazetidine-1-carboxylate;ethane
CID 177361987
tert-butyl 4-[(1R)-1-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 170616756
tert-butyl 4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperazine-1-carboxylate
CID 170625846
tert-butyl 4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperidin-4-yl]methyl]-1,4-diazepane-1-carboxylate
CID 170432913

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-4-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-4-pyridinyl]piperazine-1-carboxylate (CID 167463324) is tert-butyl 4-[2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-4-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-4-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-4-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccnc(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)c2)CC1.
What is the InChIKey of tert-butyl 4-[2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-4-pyridinyl]piperazine-1-carboxylate?
The InChIKey is HORHGNDEOPCWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O4/c1-33(2,3)41-32(38)37-20-18-36(19-21-37)27-16-17-34-29(22-27)28-14-15-30(39-23-25-10-6-4-7-11-25)35-31(28)40-24-26-12-8-5-9-13-26/h4-17,22H,18-21,23-24H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-4-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-4-pyridinyl]piperazine-1-carboxylate has a molecular weight of 552.68 g/mol, XLogP of 6.36, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-4-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 167463324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).