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

C23H22N2O4 — CID 4201859

IUPAC1-[1,3-benzodioxol-5-yl(quinolin-3-yl)methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2ccc3c(c2)OCO3)c2cnc3ccccc3c2)CC1
InChIInChI=1S/C23H22N2O4/c26-23(27)15-7-9-25(10-8-15)22(17-5-6-20-21(12-17)29-14-28-20)18-11-16-3-1-2-4-19(16)24-13-18/h1-6,11-13,15,22H,7-10,14H2,(H,26,27)
InChIKeyRLEYMCPFTXFWDK-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.85
Rot. Bonds4

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

1-[1,3-benzodioxol-5-yl(quinolin-3-yl)methyl]piperidine-4-carboxylic acid (PubChem CID 4201859) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is 1-[1,3-benzodioxol-5-yl(quinolin-3-yl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1,3-benzodioxol-5-yl(quinolin-3-yl)methyl]piperidine-4-carboxylic acid
PubChem CID4201859
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name1-[1,3-benzodioxol-5-yl(quinolin-3-yl)methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2ccc3c(c2)OCO3)c2cnc3ccccc3c2)CC1
InChIInChI=1S/C23H22N2O4/c26-23(27)15-7-9-25(10-8-15)22(17-5-6-20-21(12-17)29-14-28-20)18-11-16-3-1-2-4-19(16)24-13-18/h1-6,11-13,15,22H,7-10,14H2,(H,26,27)
InChIKeyRLEYMCPFTXFWDK-UHFFFAOYSA-N
XLogP3.85
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[naphthalen-1-yl(quinolin-3-yl)methyl]piperidine-4-carboxylic acid
CID 4602608
1-[(2-methylphenyl)-quinolin-3-ylmethyl]piperidine-4-carboxylic acid
CID 5031418
1-[1,3-benzodioxol-5-yl-(4-propan-2-ylphenyl)methyl]piperidine-4-carboxylic acid
CID 3280133
1-[1,3-benzodioxol-5-yl-(4-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 5022340
1-[1,3-benzodioxol-5-yl-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4035445
1-[1,3-benzodioxol-5-yl-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid
CID 4216730
1-[(5-ethyl-2-pyridinyl)-quinolin-3-ylmethyl]piperidine-4-carboxylic acid
CID 3953500
1-[(4-bromophenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid
CID 5030053
1-[1,3-benzodioxol-5-yl-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 3921355
1-[isoquinolin-6-yl(quinolin-3-yl)methyl]piperidine-3-carboxylic acid
CID 3918401
1-[1,3-benzodioxol-5-yl-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid
CID 4241872
1-[1,3-benzodioxol-5-yl(quinolin-4-yl)methyl]piperidine-3-carboxylic acid
CID 4663085

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-benzodioxol-5-yl(quinolin-3-yl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[1,3-benzodioxol-5-yl(quinolin-3-yl)methyl]piperidine-4-carboxylic acid (CID 4201859) is 1-[1,3-benzodioxol-5-yl(quinolin-3-yl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1,3-benzodioxol-5-yl(quinolin-3-yl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[1,3-benzodioxol-5-yl(quinolin-3-yl)methyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(c2ccc3c(c2)OCO3)c2cnc3ccccc3c2)CC1.
What is the InChIKey of 1-[1,3-benzodioxol-5-yl(quinolin-3-yl)methyl]piperidine-4-carboxylic acid?
The InChIKey is RLEYMCPFTXFWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4/c26-23(27)15-7-9-25(10-8-15)22(17-5-6-20-21(12-17)29-14-28-20)18-11-16-3-1-2-4-19(16)24-13-18/h1-6,11-13,15,22H,7-10,14H2,(H,26,27).
What are the key properties of 1-[1,3-benzodioxol-5-yl(quinolin-3-yl)methyl]piperidine-4-carboxylic acid?
1-[1,3-benzodioxol-5-yl(quinolin-3-yl)methyl]piperidine-4-carboxylic acid has a molecular weight of 390.44 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-benzodioxol-5-yl(quinolin-3-yl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4201859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).