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

C25H28N2O5 — CID 3995629

IUPAC1-[quinolin-2-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1cc(C(c2ccc3ccccc3n2)N2CCC(C(=O)O)CC2)cc(OC)c1OC
InChIInChI=1S/C25H28N2O5/c1-30-21-14-18(15-22(31-2)24(21)32-3)23(27-12-10-17(11-13-27)25(28)29)20-9-8-16-6-4-5-7-19(16)26-20/h4-9,14-15,17,23H,10-13H2,1-3H3,(H,28,29)
InChIKeyIYMYLXPNQIEPNZ-UHFFFAOYSA-N
MW436.51 g/mol
LogP4.15
Rot. Bonds7

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

1-[quinolin-2-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 3995629) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 1-[quinolin-2-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[quinolin-2-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID3995629
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name1-[quinolin-2-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1cc(C(c2ccc3ccccc3n2)N2CCC(C(=O)O)CC2)cc(OC)c1OC
InChIInChI=1S/C25H28N2O5/c1-30-21-14-18(15-22(31-2)24(21)32-3)23(27-12-10-17(11-13-27)25(28)29)20-9-8-16-6-4-5-7-19(16)26-20/h4-9,14-15,17,23H,10-13H2,1-3H3,(H,28,29)
InChIKeyIYMYLXPNQIEPNZ-UHFFFAOYSA-N
XLogP4.15
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(4-chlorophenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4039346
1-[naphthalen-1-yl(quinolin-2-yl)methyl]piperidine-4-carboxylic acid
CID 3875881
1-[quinolin-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3681831
1-[(3-fluoro-4-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5177950
1-[pyridin-2-yl(quinolin-2-yl)methyl]piperidine-4-carboxylic acid
CID 3667870
1-[(3-methylthiophen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3345216
1-[1-(3,4,5-trimethoxyphenyl)ethyl]piperidine-4-carboxylic acid
CID 4309568
1-[(5-chlorothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4309563
1-[2-pyridin-2-yl-1-(3,4,5-trimethoxyphenyl)ethyl]piperidine-4-carboxylic acid
CID 4309565
1-[(3,4-dimethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4283453
1-[quinolin-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3309289
1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-4-carboxylic acid
CID 3359268

Frequently Asked Questions

What is the IUPAC name of 1-[quinolin-2-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[quinolin-2-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid (CID 3995629) is 1-[quinolin-2-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[quinolin-2-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[quinolin-2-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid is COc1cc(C(c2ccc3ccccc3n2)N2CCC(C(=O)O)CC2)cc(OC)c1OC.
What is the InChIKey of 1-[quinolin-2-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is IYMYLXPNQIEPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-30-21-14-18(15-22(31-2)24(21)32-3)23(27-12-10-17(11-13-27)25(28)29)20-9-8-16-6-4-5-7-19(16)26-20/h4-9,14-15,17,23H,10-13H2,1-3H3,(H,28,29).
What are the key properties of 1-[quinolin-2-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid?
1-[quinolin-2-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 436.51 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[quinolin-2-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3995629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).