1-[1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-2-pyridin-2-ylethyl]piperidine-4-carboxylic acid

C28H32N2O5 — CID 5238875

IUPAC1-[1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-2-pyridin-2-ylethyl]piperidine-4-carboxylic acid
SMILESCOc1cc(C(Cc2ccccn2)N2CCC(C(=O)O)CC2)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C28H32N2O5/c1-33-25-16-22(17-26(34-2)27(25)35-19-20-8-4-3-5-9-20)24(18-23-10-6-7-13-29-23)30-14-11-21(12-15-30)28(31)32/h3-10,13,16-17,21,24H,11-12,14-15,18-19H2,1-2H3,(H,31,32)
InChIKeyGHUWSFZTSPFGHO-UHFFFAOYSA-N
MW476.57 g/mol
LogP4.76
Rot. Bonds10

About 1-[1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-2-pyridin-2-ylethyl]piperidine-4-carboxylic acid

1-[1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-2-pyridin-2-ylethyl]piperidine-4-carboxylic acid (PubChem CID 5238875) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is 1-[1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-2-pyridin-2-ylethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-2-pyridin-2-ylethyl]piperidine-4-carboxylic acid
PubChem CID5238875
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name1-[1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-2-pyridin-2-ylethyl]piperidine-4-carboxylic acid
SMILESCOc1cc(C(Cc2ccccn2)N2CCC(C(=O)O)CC2)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C28H32N2O5/c1-33-25-16-22(17-26(34-2)27(25)35-19-20-8-4-3-5-9-20)24(18-23-10-6-7-13-29-23)30-14-11-21(12-15-30)28(31)32/h3-10,13,16-17,21,24H,11-12,14-15,18-19H2,1-2H3,(H,31,32)
InChIKeyGHUWSFZTSPFGHO-UHFFFAOYSA-N
XLogP4.76
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-pyridin-2-yl-1-(3,4,5-trimethoxyphenyl)ethyl]piperidine-4-carboxylic acid
CID 4309565
1-[1-(3-methoxy-4-phenylmethoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid
CID 4540367
1-[1-(3-ethoxy-4-methoxyphenyl)-2-pyridin-2-ylethyl]piperidine-3-carboxylic acid
CID 3327473
1-[(3-methoxy-4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]piperidine-4-carboxylic acid
CID 5244582
1-[1-(3-phenylmethoxyphenyl)propyl]piperidine-4-carboxylic acid
CID 4664073
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 59451825
1-[1-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 4264980
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid
CID 3641007
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-(2-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 4566862
1-[(2,3-dimethoxyphenyl)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5135598
1-[(3-methoxy-4-phenylmethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3873600
1-[(3-methoxy-4-phenylmethoxyphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
CID 3887365

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-2-pyridin-2-ylethyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-2-pyridin-2-ylethyl]piperidine-4-carboxylic acid (CID 5238875) is 1-[1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-2-pyridin-2-ylethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-2-pyridin-2-ylethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-2-pyridin-2-ylethyl]piperidine-4-carboxylic acid is COc1cc(C(Cc2ccccn2)N2CCC(C(=O)O)CC2)cc(OC)c1OCc1ccccc1.
What is the InChIKey of 1-[1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-2-pyridin-2-ylethyl]piperidine-4-carboxylic acid?
The InChIKey is GHUWSFZTSPFGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-33-25-16-22(17-26(34-2)27(25)35-19-20-8-4-3-5-9-20)24(18-23-10-6-7-13-29-23)30-14-11-21(12-15-30)28(31)32/h3-10,13,16-17,21,24H,11-12,14-15,18-19H2,1-2H3,(H,31,32).
What are the key properties of 1-[1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-2-pyridin-2-ylethyl]piperidine-4-carboxylic acid?
1-[1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-2-pyridin-2-ylethyl]piperidine-4-carboxylic acid has a molecular weight of 476.57 g/mol, XLogP of 4.76, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-2-pyridin-2-ylethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 5238875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).