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

C24H31NO7 — CID 4528845

IUPAC1-[(2,3-dimethoxyphenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1cc(OC)c(C(c2cccc(OC)c2OC)N2CCCC(C(=O)O)C2)cc1OC
InChIInChI=1S/C24H31NO7/c1-28-18-10-6-9-16(23(18)32-5)22(25-11-7-8-15(14-25)24(26)27)17-12-20(30-3)21(31-4)13-19(17)29-2/h6,9-10,12-13,15,22H,7-8,11,14H2,1-5H3,(H,26,27)
InChIKeyGADRVANDTUCTEM-UHFFFAOYSA-N
MW445.51 g/mol
LogP3.62
Rot. Bonds9

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

1-[(2,3-dimethoxyphenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 4528845) has the molecular formula C24H31NO7 and a molecular weight of 445.51 g/mol. Its IUPAC name is 1-[(2,3-dimethoxyphenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2,3-dimethoxyphenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID4528845
Molecular FormulaC24H31NO7
Molecular Weight445.51 g/mol
Exact Mass445.21
IUPAC Name1-[(2,3-dimethoxyphenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1cc(OC)c(C(c2cccc(OC)c2OC)N2CCCC(C(=O)O)C2)cc1OC
InChIInChI=1S/C24H31NO7/c1-28-18-10-6-9-16(23(18)32-5)22(25-11-7-8-15(14-25)24(26)27)17-12-20(30-3)21(31-4)13-19(17)29-2/h6,9-10,12-13,15,22H,7-8,11,14H2,1-5H3,(H,26,27)
InChIKeyGADRVANDTUCTEM-UHFFFAOYSA-N
XLogP3.62
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3973428
1-[bis(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5171074
1-[(2,3-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid
CID 4654889
1-[1-(2,3-dimethoxyphenyl)pentyl]piperidine-3-carboxylic acid
CID 3979028
1-[(2,3-dimethoxyphenyl)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5135598
1-[(5-chloro-2-ethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3561006
1-[(5-chloro-2-methoxyphenyl)-(2,3-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4007613
1-[(4-phenylphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5212471
1-[(3-bromophenyl)-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4575395
1-[1-benzothiophen-3-yl-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5204411
1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 4238346
(3R)-1-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 129460497

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethoxyphenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(2,3-dimethoxyphenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid (CID 4528845) is 1-[(2,3-dimethoxyphenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2,3-dimethoxyphenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2,3-dimethoxyphenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid is COc1cc(OC)c(C(c2cccc(OC)c2OC)N2CCCC(C(=O)O)C2)cc1OC.
What is the InChIKey of 1-[(2,3-dimethoxyphenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is GADRVANDTUCTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO7/c1-28-18-10-6-9-16(23(18)32-5)22(25-11-7-8-15(14-25)24(26)27)17-12-20(30-3)21(31-4)13-19(17)29-2/h6,9-10,12-13,15,22H,7-8,11,14H2,1-5H3,(H,26,27).
What are the key properties of 1-[(2,3-dimethoxyphenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid?
1-[(2,3-dimethoxyphenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 445.51 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethoxyphenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 4528845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).