1-[(2-bromo-4,5-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid

C23H28BrNO6 — CID 4991113

IUPAC1-[(2-bromo-4,5-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(C(c2cc(OC)c(OC)cc2Br)N2CCCC(C(=O)O)C2)cc1OC
InChIInChI=1S/C23H28BrNO6/c1-28-18-8-7-14(10-19(18)29-2)22(25-9-5-6-15(13-25)23(26)27)16-11-20(30-3)21(31-4)12-17(16)24/h7-8,10-12,15,22H,5-6,9,13H2,1-4H3,(H,26,27)
InChIKeyABIDSNZYEZRMGZ-UHFFFAOYSA-N
MW494.38 g/mol
LogP4.37
Rot. Bonds8

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

1-[(2-bromo-4,5-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 4991113) has the molecular formula C23H28BrNO6 and a molecular weight of 494.38 g/mol. Its IUPAC name is 1-[(2-bromo-4,5-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-bromo-4,5-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID4991113
Molecular FormulaC23H28BrNO6
Molecular Weight494.38 g/mol
Exact Mass493.11
IUPAC Name1-[(2-bromo-4,5-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(C(c2cc(OC)c(OC)cc2Br)N2CCCC(C(=O)O)C2)cc1OC
InChIInChI=1S/C23H28BrNO6/c1-28-18-8-7-14(10-19(18)29-2)22(25-9-5-6-15(13-25)23(26)27)16-11-20(30-3)21(31-4)12-17(16)24/h7-8,10-12,15,22H,5-6,9,13H2,1-4H3,(H,26,27)
InChIKeyABIDSNZYEZRMGZ-UHFFFAOYSA-N
XLogP4.37
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.38
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2-bromo-4,5-dimethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 3554128
1-[(3,4-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4272809
1-[(3,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4028795
1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3973428
1-[(3-bromophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4533309
1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4004052
1-[(5-bromo-2-methoxyphenyl)-naphthalen-2-ylmethyl]piperidine-3-carboxylic acid
CID 4315687
1-[(4-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3946598
1-[(4-bromophenyl)-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3963345
(3R)-1-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 129460497
1-[(3,4-dimethoxyphenyl)-(6-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 3969691
1-[(3-bromophenyl)-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4575395

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4,5-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(2-bromo-4,5-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid (CID 4991113) is 1-[(2-bromo-4,5-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-bromo-4,5-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-bromo-4,5-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid is COc1ccc(C(c2cc(OC)c(OC)cc2Br)N2CCCC(C(=O)O)C2)cc1OC.
What is the InChIKey of 1-[(2-bromo-4,5-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is ABIDSNZYEZRMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrNO6/c1-28-18-8-7-14(10-19(18)29-2)22(25-9-5-6-15(13-25)23(26)27)16-11-20(30-3)21(31-4)12-17(16)24/h7-8,10-12,15,22H,5-6,9,13H2,1-4H3,(H,26,27).
What are the key properties of 1-[(2-bromo-4,5-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid?
1-[(2-bromo-4,5-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 494.38 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4,5-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 4991113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).