2-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]pyridine-3-carboxylic acid

C22H29N3O4 — CID 95897270

IUPAC2-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]pyridine-3-carboxylic acid
SMILESCOc1ccc(CCN(C)[C@@H]2CCCN(c3ncccc3C(=O)O)C2)cc1OC
InChIInChI=1S/C22H29N3O4/c1-24(13-10-16-8-9-19(28-2)20(14-16)29-3)17-6-5-12-25(15-17)21-18(22(26)27)7-4-11-23-21/h4,7-9,11,14,17H,5-6,10,12-13,15H2,1-3H3,(H,26,27)/t17-/m1/s1
InChIKeyBWAGFRUBFVOJEP-QGZVFWFLSA-N
MW399.49 g/mol
LogP2.94
Rot. Bonds8

About 2-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]pyridine-3-carboxylic acid

2-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]pyridine-3-carboxylic acid (PubChem CID 95897270) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]pyridine-3-carboxylic acid
PubChem CID95897270
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name2-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]pyridine-3-carboxylic acid
SMILESCOc1ccc(CCN(C)[C@@H]2CCCN(c3ncccc3C(=O)O)C2)cc1OC
InChIInChI=1S/C22H29N3O4/c1-24(13-10-16-8-9-19(28-2)20(14-16)29-3)17-6-5-12-25(15-17)21-18(22(26)27)7-4-11-23-21/h4,7-9,11,14,17H,5-6,10,12-13,15H2,1-3H3,(H,26,27)/t17-/m1/s1
InChIKeyBWAGFRUBFVOJEP-QGZVFWFLSA-N
XLogP2.94
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-pyridin-2-ylmethanone
CID 45249482
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(5-ethyl-2-methylpyrimidin-4-yl)-N-methylpiperidin-3-amine
CID 56908817
6-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-N,N-dimethylpyrimidin-4-amine
CID 95894366
2-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoacetamide
CID 95726350
[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 42210448
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(pyridin-3-ylmethyl)piperidin-3-amine
CID 45233057
(3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-amine
CID 28850381
[2-[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]urea
CID 95718580
[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 26399742
1-[3-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]phenyl]ethanone
CID 28955798
1-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
CID 42215175
5-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]-2-methoxyphenol
CID 51633838

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]pyridine-3-carboxylic acid (CID 95897270) is 2-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]pyridine-3-carboxylic acid is COc1ccc(CCN(C)[C@@H]2CCCN(c3ncccc3C(=O)O)C2)cc1OC.
What is the InChIKey of 2-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is BWAGFRUBFVOJEP-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-24(13-10-16-8-9-19(28-2)20(14-16)29-3)17-6-5-12-25(15-17)21-18(22(26)27)7-4-11-23-21/h4,7-9,11,14,17H,5-6,10,12-13,15H2,1-3H3,(H,26,27)/t17-/m1/s1.
What are the key properties of 2-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]pyridine-3-carboxylic acid?
2-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 399.49 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 95897270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).