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

C25H28N2O5 — CID 3309289

IUPAC1-[quinolin-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1cc(C(c2cnc3ccccc3c2)N2CCCCC2C(=O)O)cc(OC)c1OC
InChIInChI=1S/C25H28N2O5/c1-30-21-13-17(14-22(31-2)24(21)32-3)23(27-11-7-6-10-20(27)25(28)29)18-12-16-8-4-5-9-19(16)26-15-18/h4-5,8-9,12-15,20,23H,6-7,10-11H2,1-3H3,(H,28,29)
InChIKeyFDBSMTOXLKIFSC-UHFFFAOYSA-N
MW436.51 g/mol
LogP4.29
Rot. Bonds7

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

1-[quinolin-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 3309289) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 1-[quinolin-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[quinolin-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID3309289
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name1-[quinolin-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1cc(C(c2cnc3ccccc3c2)N2CCCCC2C(=O)O)cc(OC)c1OC
InChIInChI=1S/C25H28N2O5/c1-30-21-13-17(14-22(31-2)24(21)32-3)23(27-11-7-6-10-20(27)25(28)29)18-12-16-8-4-5-9-19(16)26-15-18/h4-5,8-9,12-15,20,23H,6-7,10-11H2,1-3H3,(H,28,29)
InChIKeyFDBSMTOXLKIFSC-UHFFFAOYSA-N
XLogP4.29
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 ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2-methoxyphenyl)-quinolin-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3908293
1-[(2,5-dimethoxyphenyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid
CID 5004191
1-[pyridin-2-yl(quinolin-3-yl)methyl]piperidine-2-carboxylic acid
CID 3968160
1-[(2-chlorophenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5018582
1-[naphthalen-1-yl(quinolin-3-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3945509
1-[thiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3682736
1-[(5-ethyl-2-pyridinyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid
CID 5125163
1-[(3-fluorophenyl)-quinolin-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3886985
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid
CID 3641007
1-[(6-methyl-2-pyridinyl)-quinolin-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3926082
1-[(2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5173108
1-[(3-methylthiophen-2-yl)-quinolin-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 4316503

Frequently Asked Questions

What is the IUPAC name of 1-[quinolin-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[quinolin-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid (CID 3309289) is 1-[quinolin-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[quinolin-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[quinolin-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid is COc1cc(C(c2cnc3ccccc3c2)N2CCCCC2C(=O)O)cc(OC)c1OC.
What is the InChIKey of 1-[quinolin-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is FDBSMTOXLKIFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-30-21-13-17(14-22(31-2)24(21)32-3)23(27-11-7-6-10-20(27)25(28)29)18-12-16-8-4-5-9-19(16)26-15-18/h4-5,8-9,12-15,20,23H,6-7,10-11H2,1-3H3,(H,28,29).
What are the key properties of 1-[quinolin-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid?
1-[quinolin-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 436.51 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[quinolin-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 3309289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).