1-[(2,5-dimethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-2-carboxylic acid

C25H27NO4 — CID 5040339

IUPAC1-[(2,5-dimethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-2-carboxylic acid
SMILESCOc1ccc(OC)c(C(c2ccc3ccccc3c2)N2CCCCC2C(=O)O)c1
InChIInChI=1S/C25H27NO4/c1-29-20-12-13-23(30-2)21(16-20)24(26-14-6-5-9-22(26)25(27)28)19-11-10-17-7-3-4-8-18(17)15-19/h3-4,7-8,10-13,15-16,22,24H,5-6,9,14H2,1-2H3,(H,27,28)
InChIKeyNTYGJQFTLVGNEQ-UHFFFAOYSA-N
MW405.49 g/mol
LogP4.89
Rot. Bonds6

About 1-[(2,5-dimethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-2-carboxylic acid

1-[(2,5-dimethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-2-carboxylic acid (PubChem CID 5040339) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is 1-[(2,5-dimethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,5-dimethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-2-carboxylic acid
PubChem CID5040339
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Name1-[(2,5-dimethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-2-carboxylic acid
SMILESCOc1ccc(OC)c(C(c2ccc3ccccc3c2)N2CCCCC2C(=O)O)c1
InChIInChI=1S/C25H27NO4/c1-29-20-12-13-23(30-2)21(16-20)24(26-14-6-5-9-22(26)25(27)28)19-11-10-17-7-3-4-8-18(17)15-19/h3-4,7-8,10-13,15-16,22,24H,5-6,9,14H2,1-2H3,(H,27,28)
InChIKeyNTYGJQFTLVGNEQ-UHFFFAOYSA-N
XLogP4.89
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-chloro-2-methoxyphenyl)-naphthalen-2-ylmethyl]piperidine-2-carboxylic acid
CID 5129881
1-[(2,5-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3934510
1-[(2,5-dimethoxyphenyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid
CID 5004191
1-[(2,5-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3945279
1-[(2,5-dimethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 4027240
1-[(3-chlorophenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5033524
1-[(2,5-dimethoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3323628
1-[(2,5-dimethoxyphenyl)-(3-ethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4291328
1-[(5-bromo-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3686880
1-[(5-chloro-2-methoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3362219
1-[(4-methoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid
CID 3881727
1-[(2,4-dimethoxyphenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3928362

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(2,5-dimethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-2-carboxylic acid (CID 5040339) is 1-[(2,5-dimethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2,5-dimethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(2,5-dimethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-2-carboxylic acid is COc1ccc(OC)c(C(c2ccc3ccccc3c2)N2CCCCC2C(=O)O)c1.
What is the InChIKey of 1-[(2,5-dimethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-2-carboxylic acid?
The InChIKey is NTYGJQFTLVGNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4/c1-29-20-12-13-23(30-2)21(16-20)24(26-14-6-5-9-22(26)25(27)28)19-11-10-17-7-3-4-8-18(17)15-19/h3-4,7-8,10-13,15-16,22,24H,5-6,9,14H2,1-2H3,(H,27,28).
What are the key properties of 1-[(2,5-dimethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-2-carboxylic acid?
1-[(2,5-dimethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-2-carboxylic acid has a molecular weight of 405.49 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 5040339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).