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

C23H22N2O4 — CID 4663085

IUPAC1-[1,3-benzodioxol-5-yl(quinolin-4-yl)methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2ccc3c(c2)OCO3)c2ccnc3ccccc23)C1
InChIInChI=1S/C23H22N2O4/c26-23(27)16-4-3-11-25(13-16)22(15-7-8-20-21(12-15)29-14-28-20)18-9-10-24-19-6-2-1-5-17(18)19/h1-2,5-10,12,16,22H,3-4,11,13-14H2,(H,26,27)
InChIKeyZROBRDDDWCGBTR-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.85
Rot. Bonds4

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

1-[1,3-benzodioxol-5-yl(quinolin-4-yl)methyl]piperidine-3-carboxylic acid (PubChem CID 4663085) 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-4-yl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1,3-benzodioxol-5-yl(quinolin-4-yl)methyl]piperidine-3-carboxylic acid
PubChem CID4663085
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name1-[1,3-benzodioxol-5-yl(quinolin-4-yl)methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2ccc3c(c2)OCO3)c2ccnc3ccccc23)C1
InChIInChI=1S/C23H22N2O4/c26-23(27)16-4-3-11-25(13-16)22(15-7-8-20-21(12-15)29-14-28-20)18-9-10-24-19-6-2-1-5-17(18)19/h1-2,5-10,12,16,22H,3-4,11,13-14H2,(H,26,27)
InChIKeyZROBRDDDWCGBTR-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-[1,3-benzodioxol-5-yl-(2-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3953430
1-[1,3-benzodioxol-5-yl-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid
CID 4011675
1-[(4-bromophenyl)-quinolin-4-ylmethyl]piperidine-4-carboxylic acid
CID 3438294
1-[1,3-benzodioxol-5-yl(quinolin-3-yl)methyl]piperidine-4-carboxylic acid
CID 4201859
1-[1,3-benzodioxol-5-yl-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4035445
1-[(2-methylphenyl)-quinolin-4-ylmethyl]piperidine-4-carboxylic acid
CID 3264947
1-[phenyl(quinolin-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3323580
1-[naphthalen-1-yl(pyridin-3-yl)methyl]piperidine-3-carboxylic acid
CID 5157264
1-[(2,4-difluorophenyl)-quinolin-4-ylmethyl]piperidine-4-carboxylic acid
CID 3622367
1-[(4-phenylphenyl)-quinolin-4-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3966351
1-[phenyl(pyridin-4-yl)methyl]piperidine-3-carboxylic acid
CID 3536798
1-[(3-bromophenyl)-quinolin-4-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3528715

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-benzodioxol-5-yl(quinolin-4-yl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[1,3-benzodioxol-5-yl(quinolin-4-yl)methyl]piperidine-3-carboxylic acid (CID 4663085) is 1-[1,3-benzodioxol-5-yl(quinolin-4-yl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[1,3-benzodioxol-5-yl(quinolin-4-yl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[1,3-benzodioxol-5-yl(quinolin-4-yl)methyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(c2ccc3c(c2)OCO3)c2ccnc3ccccc23)C1.
What is the InChIKey of 1-[1,3-benzodioxol-5-yl(quinolin-4-yl)methyl]piperidine-3-carboxylic acid?
The InChIKey is ZROBRDDDWCGBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4/c26-23(27)16-4-3-11-25(13-16)22(15-7-8-20-21(12-15)29-14-28-20)18-9-10-24-19-6-2-1-5-17(18)19/h1-2,5-10,12,16,22H,3-4,11,13-14H2,(H,26,27).
What are the key properties of 1-[1,3-benzodioxol-5-yl(quinolin-4-yl)methyl]piperidine-3-carboxylic acid?
1-[1,3-benzodioxol-5-yl(quinolin-4-yl)methyl]piperidine-3-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-4-yl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 4663085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).