1-[(5-bromo-2-methoxyphenyl)-naphthalen-2-ylmethyl]piperidine-3-carboxylic acid

C24H24BrNO3 — CID 4315687

IUPAC1-[(5-bromo-2-methoxyphenyl)-naphthalen-2-ylmethyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(Br)cc1C(c1ccc2ccccc2c1)N1CCCC(C(=O)O)C1
InChIInChI=1S/C24H24BrNO3/c1-29-22-11-10-20(25)14-21(22)23(26-12-4-7-19(15-26)24(27)28)18-9-8-16-5-2-3-6-17(16)13-18/h2-3,5-6,8-11,13-14,19,23H,4,7,12,15H2,1H3,(H,27,28)
InChIKeyXASLWSXRCHSVQQ-UHFFFAOYSA-N
MW454.36 g/mol
LogP5.50
Rot. Bonds5

About 1-[(5-bromo-2-methoxyphenyl)-naphthalen-2-ylmethyl]piperidine-3-carboxylic acid

1-[(5-bromo-2-methoxyphenyl)-naphthalen-2-ylmethyl]piperidine-3-carboxylic acid (PubChem CID 4315687) has the molecular formula C24H24BrNO3 and a molecular weight of 454.36 g/mol. Its IUPAC name is 1-[(5-bromo-2-methoxyphenyl)-naphthalen-2-ylmethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-2-methoxyphenyl)-naphthalen-2-ylmethyl]piperidine-3-carboxylic acid
PubChem CID4315687
Molecular FormulaC24H24BrNO3
Molecular Weight454.36 g/mol
Exact Mass453.09
IUPAC Name1-[(5-bromo-2-methoxyphenyl)-naphthalen-2-ylmethyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(Br)cc1C(c1ccc2ccccc2c1)N1CCCC(C(=O)O)C1
InChIInChI=1S/C24H24BrNO3/c1-29-22-11-10-20(25)14-21(22)23(26-12-4-7-19(15-26)24(27)28)18-9-8-16-5-2-3-6-17(16)13-18/h2-3,5-6,8-11,13-14,19,23H,4,7,12,15H2,1H3,(H,27,28)
InChIKeyXASLWSXRCHSVQQ-UHFFFAOYSA-N
XLogP5.50
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.36
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-bromophenyl)-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3963345
1-[(4-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3946598
1-[(3-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4676977
1-[(3-bromophenyl)-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4575395
(3R)-1-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 129460497
1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4004052
1-[(2-bromo-4,5-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4991113
1-[(3-bromophenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4672401
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-[bis(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5171074
1-[(5-bromo-2-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-4-carboxylic acid
CID 3295348

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-methoxyphenyl)-naphthalen-2-ylmethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(5-bromo-2-methoxyphenyl)-naphthalen-2-ylmethyl]piperidine-3-carboxylic acid (CID 4315687) is 1-[(5-bromo-2-methoxyphenyl)-naphthalen-2-ylmethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-2-methoxyphenyl)-naphthalen-2-ylmethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-2-methoxyphenyl)-naphthalen-2-ylmethyl]piperidine-3-carboxylic acid is COc1ccc(Br)cc1C(c1ccc2ccccc2c1)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[(5-bromo-2-methoxyphenyl)-naphthalen-2-ylmethyl]piperidine-3-carboxylic acid?
The InChIKey is XASLWSXRCHSVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrNO3/c1-29-22-11-10-20(25)14-21(22)23(26-12-4-7-19(15-26)24(27)28)18-9-8-16-5-2-3-6-17(16)13-18/h2-3,5-6,8-11,13-14,19,23H,4,7,12,15H2,1H3,(H,27,28).
What are the key properties of 1-[(5-bromo-2-methoxyphenyl)-naphthalen-2-ylmethyl]piperidine-3-carboxylic acid?
1-[(5-bromo-2-methoxyphenyl)-naphthalen-2-ylmethyl]piperidine-3-carboxylic acid has a molecular weight of 454.36 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-methoxyphenyl)-naphthalen-2-ylmethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 4315687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).