4-methyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid

C25H29N3O3 — CID 59644216

IUPAC4-methyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid
SMILESCc1cc(Nc2cccc(OCCN3CCC(C)(C(=O)O)CC3)c2)c2ccccc2n1
InChIInChI=1S/C25H29N3O3/c1-18-16-23(21-8-3-4-9-22(21)26-18)27-19-6-5-7-20(17-19)31-15-14-28-12-10-25(2,11-13-28)24(29)30/h3-9,16-17H,10-15H2,1-2H3,(H,26,27)(H,29,30)
InChIKeyMLBZINHPOQKVCH-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.85
Rot. Bonds7

About 4-methyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid

4-methyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid (PubChem CID 59644216) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 4-methyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid
PubChem CID59644216
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name4-methyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid
SMILESCc1cc(Nc2cccc(OCCN3CCC(C)(C(=O)O)CC3)c2)c2ccccc2n1
InChIInChI=1S/C25H29N3O3/c1-18-16-23(21-8-3-4-9-22(21)26-18)27-19-6-5-7-20(17-19)31-15-14-28-12-10-25(2,11-13-28)24(29)30/h3-9,16-17H,10-15H2,1-2H3,(H,26,27)(H,29,30)
InChIKeyMLBZINHPOQKVCH-UHFFFAOYSA-N
XLogP4.85
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-methyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid (CID 59644216) is 4-methyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-methyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid is Cc1cc(Nc2cccc(OCCN3CCC(C)(C(=O)O)CC3)c2)c2ccccc2n1.
What is the InChIKey of 4-methyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid?
The InChIKey is MLBZINHPOQKVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-18-16-23(21-8-3-4-9-22(21)26-18)27-19-6-5-7-20(17-19)31-15-14-28-12-10-25(2,11-13-28)24(29)30/h3-9,16-17H,10-15H2,1-2H3,(H,26,27)(H,29,30).
What are the key properties of 4-methyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid?
4-methyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid has a molecular weight of 419.53 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 59644216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).