3-(naphthalen-2-ylmethoxy)-4-[3-[3-(pyridin-2-ylcarbamoyloxy)propoxy]phenyl]piperidine-1-carboxylic acid

C32H33N3O6 — CID 22128891

IUPAC3-(naphthalen-2-ylmethoxy)-4-[3-[3-(pyridin-2-ylcarbamoyloxy)propoxy]phenyl]piperidine-1-carboxylic acid
SMILESO=C(Nc1ccccn1)OCCCOc1cccc(C2CCN(C(=O)O)CC2OCc2ccc3ccccc3c2)c1
InChIInChI=1S/C32H33N3O6/c36-31(34-30-11-3-4-15-33-30)40-18-6-17-39-27-10-5-9-26(20-27)28-14-16-35(32(37)38)21-29(28)41-22-23-12-13-24-7-1-2-8-25(24)19-23/h1-5,7-13,15,19-20,28-29H,6,14,16-18,21-22H2,(H,37,38)(H,33,34,36)
InChIKeySXHHVQCOGPPZOZ-UHFFFAOYSA-N
MW555.63 g/mol
LogP6.31
Rot. Bonds10

About 3-(naphthalen-2-ylmethoxy)-4-[3-[3-(pyridin-2-ylcarbamoyloxy)propoxy]phenyl]piperidine-1-carboxylic acid

3-(naphthalen-2-ylmethoxy)-4-[3-[3-(pyridin-2-ylcarbamoyloxy)propoxy]phenyl]piperidine-1-carboxylic acid (PubChem CID 22128891) has the molecular formula C32H33N3O6 and a molecular weight of 555.63 g/mol. Its IUPAC name is 3-(naphthalen-2-ylmethoxy)-4-[3-[3-(pyridin-2-ylcarbamoyloxy)propoxy]phenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(naphthalen-2-ylmethoxy)-4-[3-[3-(pyridin-2-ylcarbamoyloxy)propoxy]phenyl]piperidine-1-carboxylic acid
PubChem CID22128891
Molecular FormulaC32H33N3O6
Molecular Weight555.63 g/mol
Exact Mass555.24
IUPAC Name3-(naphthalen-2-ylmethoxy)-4-[3-[3-(pyridin-2-ylcarbamoyloxy)propoxy]phenyl]piperidine-1-carboxylic acid
SMILESO=C(Nc1ccccn1)OCCCOc1cccc(C2CCN(C(=O)O)CC2OCc2ccc3ccccc3c2)c1
InChIInChI=1S/C32H33N3O6/c36-31(34-30-11-3-4-15-33-30)40-18-6-17-39-27-10-5-9-26(20-27)28-14-16-35(32(37)38)21-29(28)41-22-23-12-13-24-7-1-2-8-25(24)19-23/h1-5,7-13,15,19-20,28-29H,6,14,16-18,21-22H2,(H,37,38)(H,33,34,36)
InChIKeySXHHVQCOGPPZOZ-UHFFFAOYSA-N
XLogP6.31
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.63
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(naphthalen-2-ylmethoxy)-4-[4-(pyridin-2-ylcarbamoyloxy)phenyl]piperidine-1-carboxylate
CID 22126356
3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine-1-carboxylic acid
CID 22126829
2,2,2-trichloroethyl 4-[3-(3-hydroxypropoxy)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 54231976
4-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid
CID 22128667
[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]methyl N-pyridin-2-ylcarbamate
CID 22128785
3-[[7-[(dimethylamino)methyl]naphthalen-2-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
CID 22128195
3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenylsulfanylethoxy)phenyl]piperidine-1-carboxylate
CID 22128353
3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidine-1-carboxylate
CID 22128190
4-[4-[3-(thiophen-2-ylmethoxy)propoxy]phenyl]-3-[[7-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylic acid
CID 22128839
4-[4-[2-(benzenesulfonyl)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 22127382
3-(naphthalen-2-ylmethoxy)-4-[4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]phenyl]piperidine-1-carboxylic acid
CID 22126336
4-[4-(3-morpholin-4-ylpropoxy)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 22128440

Frequently Asked Questions

What is the IUPAC name of 3-(naphthalen-2-ylmethoxy)-4-[3-[3-(pyridin-2-ylcarbamoyloxy)propoxy]phenyl]piperidine-1-carboxylic acid?
The IUPAC name of 3-(naphthalen-2-ylmethoxy)-4-[3-[3-(pyridin-2-ylcarbamoyloxy)propoxy]phenyl]piperidine-1-carboxylic acid (CID 22128891) is 3-(naphthalen-2-ylmethoxy)-4-[3-[3-(pyridin-2-ylcarbamoyloxy)propoxy]phenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-(naphthalen-2-ylmethoxy)-4-[3-[3-(pyridin-2-ylcarbamoyloxy)propoxy]phenyl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-(naphthalen-2-ylmethoxy)-4-[3-[3-(pyridin-2-ylcarbamoyloxy)propoxy]phenyl]piperidine-1-carboxylic acid is O=C(Nc1ccccn1)OCCCOc1cccc(C2CCN(C(=O)O)CC2OCc2ccc3ccccc3c2)c1.
What is the InChIKey of 3-(naphthalen-2-ylmethoxy)-4-[3-[3-(pyridin-2-ylcarbamoyloxy)propoxy]phenyl]piperidine-1-carboxylic acid?
The InChIKey is SXHHVQCOGPPZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O6/c36-31(34-30-11-3-4-15-33-30)40-18-6-17-39-27-10-5-9-26(20-27)28-14-16-35(32(37)38)21-29(28)41-22-23-12-13-24-7-1-2-8-25(24)19-23/h1-5,7-13,15,19-20,28-29H,6,14,16-18,21-22H2,(H,37,38)(H,33,34,36).
What are the key properties of 3-(naphthalen-2-ylmethoxy)-4-[3-[3-(pyridin-2-ylcarbamoyloxy)propoxy]phenyl]piperidine-1-carboxylic acid?
3-(naphthalen-2-ylmethoxy)-4-[3-[3-(pyridin-2-ylcarbamoyloxy)propoxy]phenyl]piperidine-1-carboxylic acid has a molecular weight of 555.63 g/mol, XLogP of 6.31, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(naphthalen-2-ylmethoxy)-4-[3-[3-(pyridin-2-ylcarbamoyloxy)propoxy]phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 22128891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).