3-(naphthalen-2-ylmethoxy)-4-[4-[2-(2-phenylmethoxyacetyl)oxyethyl]phenyl]piperidine-1-carboxylate

C34H34NO6- — CID 22126257

IUPAC3-(naphthalen-2-ylmethoxy)-4-[4-[2-(2-phenylmethoxyacetyl)oxyethyl]phenyl]piperidine-1-carboxylate
SMILESO=C(COCc1ccccc1)OCCc1ccc(C2CCN(C(=O)[O-])CC2OCc2ccc3ccccc3c2)cc1
InChIInChI=1S/C34H35NO6/c36-33(24-39-22-26-6-2-1-3-7-26)40-19-17-25-10-14-29(15-11-25)31-16-18-35(34(37)38)21-32(31)41-23-27-12-13-28-8-4-5-9-30(28)20-27/h1-15,20,31-32H,16-19,21-24H2,(H,37,38)/p-1
InChIKeyXNTLPEDENALHCK-UHFFFAOYSA-M
MW552.65 g/mol
LogP4.86
Rot. Bonds11

About 3-(naphthalen-2-ylmethoxy)-4-[4-[2-(2-phenylmethoxyacetyl)oxyethyl]phenyl]piperidine-1-carboxylate

3-(naphthalen-2-ylmethoxy)-4-[4-[2-(2-phenylmethoxyacetyl)oxyethyl]phenyl]piperidine-1-carboxylate (PubChem CID 22126257) has the molecular formula C34H34NO6- and a molecular weight of 552.65 g/mol. Its IUPAC name is 3-(naphthalen-2-ylmethoxy)-4-[4-[2-(2-phenylmethoxyacetyl)oxyethyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name3-(naphthalen-2-ylmethoxy)-4-[4-[2-(2-phenylmethoxyacetyl)oxyethyl]phenyl]piperidine-1-carboxylate
PubChem CID22126257
Molecular FormulaC34H34NO6-
Molecular Weight552.65 g/mol
Exact Mass552.24
IUPAC Name3-(naphthalen-2-ylmethoxy)-4-[4-[2-(2-phenylmethoxyacetyl)oxyethyl]phenyl]piperidine-1-carboxylate
SMILESO=C(COCc1ccccc1)OCCc1ccc(C2CCN(C(=O)[O-])CC2OCc2ccc3ccccc3c2)cc1
InChIInChI=1S/C34H35NO6/c36-33(24-39-22-26-6-2-1-3-7-26)40-19-17-25-10-14-29(15-11-25)31-16-18-35(34(37)38)21-32(31)41-23-27-12-13-28-8-4-5-9-30(28)20-27/h1-15,20,31-32H,16-19,21-24H2,(H,37,38)/p-1
InChIKeyXNTLPEDENALHCK-UHFFFAOYSA-M
XLogP4.86
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.65
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(naphthalen-2-ylmethoxy)-4-[4-[2-(2-phenylmethoxyacetyl)oxyethyl]phenyl]piperidine-1-carboxylate?
The IUPAC name of 3-(naphthalen-2-ylmethoxy)-4-[4-[2-(2-phenylmethoxyacetyl)oxyethyl]phenyl]piperidine-1-carboxylate (CID 22126257) is 3-(naphthalen-2-ylmethoxy)-4-[4-[2-(2-phenylmethoxyacetyl)oxyethyl]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for 3-(naphthalen-2-ylmethoxy)-4-[4-[2-(2-phenylmethoxyacetyl)oxyethyl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for 3-(naphthalen-2-ylmethoxy)-4-[4-[2-(2-phenylmethoxyacetyl)oxyethyl]phenyl]piperidine-1-carboxylate is O=C(COCc1ccccc1)OCCc1ccc(C2CCN(C(=O)[O-])CC2OCc2ccc3ccccc3c2)cc1.
What is the InChIKey of 3-(naphthalen-2-ylmethoxy)-4-[4-[2-(2-phenylmethoxyacetyl)oxyethyl]phenyl]piperidine-1-carboxylate?
The InChIKey is XNTLPEDENALHCK-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H35NO6/c36-33(24-39-22-26-6-2-1-3-7-26)40-19-17-25-10-14-29(15-11-25)31-16-18-35(34(37)38)21-32(31)41-23-27-12-13-28-8-4-5-9-30(28)20-27/h1-15,20,31-32H,16-19,21-24H2,(H,37,38)/p-1.
What are the key properties of 3-(naphthalen-2-ylmethoxy)-4-[4-[2-(2-phenylmethoxyacetyl)oxyethyl]phenyl]piperidine-1-carboxylate?
3-(naphthalen-2-ylmethoxy)-4-[4-[2-(2-phenylmethoxyacetyl)oxyethyl]phenyl]piperidine-1-carboxylate has a molecular weight of 552.65 g/mol, XLogP of 4.86, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(naphthalen-2-ylmethoxy)-4-[4-[2-(2-phenylmethoxyacetyl)oxyethyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 22126257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).