ethyl 1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methoxyphenyl]piperidine-4-carboxylate

C34H36N2O5 — CID 167463395

IUPACethyl 1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methoxyphenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)c(OC)c2)CC1
InChIInChI=1S/C34H36N2O5/c1-3-39-34(37)27-18-20-36(21-19-27)28-14-15-29(31(22-28)38-2)30-16-17-32(40-23-25-10-6-4-7-11-25)35-33(30)41-24-26-12-8-5-9-13-26/h4-17,22,27H,3,18-21,23-24H2,1-2H3
InChIKeyMZRGGJLHEOCKPL-UHFFFAOYSA-N
MW552.67 g/mol
LogP6.69
Rot. Bonds11

About ethyl 1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methoxyphenyl]piperidine-4-carboxylate

ethyl 1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methoxyphenyl]piperidine-4-carboxylate (PubChem CID 167463395) has the molecular formula C34H36N2O5 and a molecular weight of 552.67 g/mol. Its IUPAC name is ethyl 1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methoxyphenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methoxyphenyl]piperidine-4-carboxylate
PubChem CID167463395
Molecular FormulaC34H36N2O5
Molecular Weight552.67 g/mol
Exact Mass552.26
IUPAC Nameethyl 1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methoxyphenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)c(OC)c2)CC1
InChIInChI=1S/C34H36N2O5/c1-3-39-34(37)27-18-20-36(21-19-27)28-14-15-29(31(22-28)38-2)30-16-17-32(40-23-25-10-6-4-7-11-25)35-33(30)41-24-26-12-8-5-9-13-26/h4-17,22,27H,3,18-21,23-24H2,1-2H3
InChIKeyMZRGGJLHEOCKPL-UHFFFAOYSA-N
XLogP6.69
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.67
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methylphenyl]piperidin-4-yl]methanol
CID 166113291
ethyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 83981205
ethyl 1-(2-phenylmethoxypyridine-4-carbonyl)piperidine-4-carboxylate
CID 47069831
tert-butyl N-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]carbamate
CID 171431395
ethyl 1-(3-aminophenyl)piperidine-4-carboxylate
CID 22060555
methyl 1-(4-amino-3-ethoxyphenyl)piperidine-4-carboxylate
CID 169094237
tert-butyl 3-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]oxyazetidine-1-carboxylate;ethane
CID 177361987
tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazine-1-carboxylate
CID 167463630
tert-butyl 4-[2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-4-pyridinyl]piperazine-1-carboxylate
CID 167463324
ethyl 1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperidine-4-carboxylate
CID 135281370
ethyl 1-(6-ethoxy-2-methylpyrimidin-4-yl)piperidine-4-carboxylate
CID 66334132
ethyl 1-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]piperidine-4-carboxylate
CID 59493152

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methoxyphenyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methoxyphenyl]piperidine-4-carboxylate (CID 167463395) is ethyl 1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methoxyphenyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methoxyphenyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methoxyphenyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccc(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)c(OC)c2)CC1.
What is the InChIKey of ethyl 1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methoxyphenyl]piperidine-4-carboxylate?
The InChIKey is MZRGGJLHEOCKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O5/c1-3-39-34(37)27-18-20-36(21-19-27)28-14-15-29(31(22-28)38-2)30-16-17-32(40-23-25-10-6-4-7-11-25)35-33(30)41-24-26-12-8-5-9-13-26/h4-17,22,27H,3,18-21,23-24H2,1-2H3.
What are the key properties of ethyl 1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methoxyphenyl]piperidine-4-carboxylate?
ethyl 1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methoxyphenyl]piperidine-4-carboxylate has a molecular weight of 552.67 g/mol, XLogP of 6.69, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methoxyphenyl]piperidine-4-carboxylate is sourced from PubChem (CID 167463395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).