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

C29H33NO5 — CID 4566862

IUPAC1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-(2-methylphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1cc(C(c2ccccc2C)N2CCCC(C(=O)O)C2)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C29H33NO5/c1-20-10-7-8-14-24(20)27(30-15-9-13-22(18-30)29(31)32)23-16-25(33-2)28(26(17-23)34-3)35-19-21-11-5-4-6-12-21/h4-8,10-12,14,16-17,22,27H,9,13,15,18-19H2,1-3H3,(H,31,32)
InChIKeyQSYSURIAIHVCAC-UHFFFAOYSA-N
MW475.59 g/mol
LogP5.48
Rot. Bonds9

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

1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-(2-methylphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 4566862) has the molecular formula C29H33NO5 and a molecular weight of 475.59 g/mol. Its IUPAC name is 1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-(2-methylphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-(2-methylphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID4566862
Molecular FormulaC29H33NO5
Molecular Weight475.59 g/mol
Exact Mass475.24
IUPAC Name1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-(2-methylphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1cc(C(c2ccccc2C)N2CCCC(C(=O)O)C2)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C29H33NO5/c1-20-10-7-8-14-24(20)27(30-15-9-13-22(18-30)29(31)32)23-16-25(33-2)28(26(17-23)34-3)35-19-21-11-5-4-6-12-21/h4-8,10-12,14,16-17,22,27H,9,13,15,18-19H2,1-3H3,(H,31,32)
InChIKeyQSYSURIAIHVCAC-UHFFFAOYSA-N
XLogP5.48
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2,3-dimethoxyphenyl)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5135598
1-[(2-phenylmethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3420287
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3561007
1-[(2-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3279409
1-[phenyl-(2-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4267257
1-[(3-methyl-2-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5026300
1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4004052
1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-3-carboxylic acid
CID 3384349
1-[(3-methoxy-4-phenylmethoxyphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
CID 3887365
1-[(3-methyl-4-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3664312
1-[(5-chloro-2-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5023172
1-[(3-ethoxy-4-phenylmethoxyphenyl)-naphthalen-1-ylmethyl]piperidine-3-carboxylic acid
CID 4992968

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-(2-methylphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-(2-methylphenyl)methyl]piperidine-3-carboxylic acid (CID 4566862) is 1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-(2-methylphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-(2-methylphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-(2-methylphenyl)methyl]piperidine-3-carboxylic acid is COc1cc(C(c2ccccc2C)N2CCCC(C(=O)O)C2)cc(OC)c1OCc1ccccc1.
What is the InChIKey of 1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-(2-methylphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is QSYSURIAIHVCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO5/c1-20-10-7-8-14-24(20)27(30-15-9-13-22(18-30)29(31)32)23-16-25(33-2)28(26(17-23)34-3)35-19-21-11-5-4-6-12-21/h4-8,10-12,14,16-17,22,27H,9,13,15,18-19H2,1-3H3,(H,31,32).
What are the key properties of 1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-(2-methylphenyl)methyl]piperidine-3-carboxylic acid?
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-(2-methylphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 475.59 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-(2-methylphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 4566862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).