1-[(2-phenylmethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid

C29H33NO6 — CID 3420287

IUPAC1-[(2-phenylmethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1cc(C(c2ccccc2OCc2ccccc2)N2CCCC(C(=O)O)C2)cc(OC)c1OC
InChIInChI=1S/C29H33NO6/c1-33-25-16-22(17-26(34-2)28(25)35-3)27(30-15-9-12-21(18-30)29(31)32)23-13-7-8-14-24(23)36-19-20-10-5-4-6-11-20/h4-8,10-11,13-14,16-17,21,27H,9,12,15,18-19H2,1-3H3,(H,31,32)
InChIKeyPDZYEBJCKXKIRD-UHFFFAOYSA-N
MW491.58 g/mol
LogP5.18
Rot. Bonds10

About 1-[(2-phenylmethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid

1-[(2-phenylmethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 3420287) has the molecular formula C29H33NO6 and a molecular weight of 491.58 g/mol. Its IUPAC name is 1-[(2-phenylmethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-phenylmethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID3420287
Molecular FormulaC29H33NO6
Molecular Weight491.58 g/mol
Exact Mass491.23
IUPAC Name1-[(2-phenylmethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1cc(C(c2ccccc2OCc2ccccc2)N2CCCC(C(=O)O)C2)cc(OC)c1OC
InChIInChI=1S/C29H33NO6/c1-33-25-16-22(17-26(34-2)28(25)35-3)27(30-15-9-12-21(18-30)29(31)32)23-13-7-8-14-24(23)36-19-20-10-5-4-6-11-20/h4-8,10-11,13-14,16-17,21,27H,9,12,15,18-19H2,1-3H3,(H,31,32)
InChIKeyPDZYEBJCKXKIRD-UHFFFAOYSA-N
XLogP5.18
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.58
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2,3-dimethoxyphenyl)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5135598
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-(2-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 4566862
1-[phenyl-(2-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4267257
1-[(2-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3279409
1-[(5-chloro-2-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5023172
1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4004052
1-[bis(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5171074
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3561007
1-[(3-ethoxy-4-phenylmethoxyphenyl)-naphthalen-1-ylmethyl]piperidine-3-carboxylic acid
CID 4992968
1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-3-carboxylic acid
CID 3384349
1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4211457
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4992512

Frequently Asked Questions

What is the IUPAC name of 1-[(2-phenylmethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(2-phenylmethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid (CID 3420287) is 1-[(2-phenylmethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-phenylmethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-phenylmethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid is COc1cc(C(c2ccccc2OCc2ccccc2)N2CCCC(C(=O)O)C2)cc(OC)c1OC.
What is the InChIKey of 1-[(2-phenylmethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is PDZYEBJCKXKIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO6/c1-33-25-16-22(17-26(34-2)28(25)35-3)27(30-15-9-12-21(18-30)29(31)32)23-13-7-8-14-24(23)36-19-20-10-5-4-6-11-20/h4-8,10-11,13-14,16-17,21,27H,9,12,15,18-19H2,1-3H3,(H,31,32).
What are the key properties of 1-[(2-phenylmethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid?
1-[(2-phenylmethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 491.58 g/mol, XLogP of 5.18, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-phenylmethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3420287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).