3-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid

C20H21N3O5 — CID 175044037

IUPAC3-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid
SMILESO=C(NC1CCCN(C(=O)O)C1)c1ncccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H21N3O5/c24-19(22-14-3-2-8-23(12-14)20(25)26)18-15(4-1-7-21-18)13-5-6-16-17(11-13)28-10-9-27-16/h1,4-7,11,14H,2-3,8-10,12H2,(H,22,24)(H,25,26)
InChIKeyOTVAPHKZVQOLCK-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.39
Rot. Bonds3

About 3-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid

3-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid (PubChem CID 175044037) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 3-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid
PubChem CID175044037
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name3-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid
SMILESO=C(NC1CCCN(C(=O)O)C1)c1ncccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H21N3O5/c24-19(22-14-3-2-8-23(12-14)20(25)26)18-15(4-1-7-21-18)13-5-6-16-17(11-13)28-10-9-27-16/h1,4-7,11,14H,2-3,8-10,12H2,(H,22,24)(H,25,26)
InChIKeyOTVAPHKZVQOLCK-UHFFFAOYSA-N
XLogP2.39
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid with MolForge

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Related Compounds

Methyl 8-oxo-2-(pyridin-2-ylmethoxy)-7-(pyridin-4-ylmethyl)-5-(3,4,5-trimethoxyphenyl)-1,7-naphthyridine-6-carboxylate;hydrochloride
CID 45260804
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyridine-2-carboxamide
CID 9119439
6,7-dimethoxy-2-(2-methylpropyl)-1-oxo-N-(pyridin-2-ylmethyl)isoquinoline-4-carboxamide
CID 5307222
2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 11081493
N,N-Diethyl-5-(spiro[chromene-2,4''-piperidine]-4-yl)picolinamide
CID 11211122
2-[1-(3,4-Dimethoxy-benzyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-yl-methyl)-acetamide
CID 11812976
4-[2-(2-{3-[4-(4-Ethylbenzyloxy)-3-methoxyphenyl]-azetidine-1-carbonyl}pyridin-4-yloxy)ethyl]piperazin-2-one
CID 49805872
(2S)-2-[[(3S,8S)-3-[4-(cyclohexylmethoxy)phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid
CID 58327552
[3-[4-[(4-Ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-pyridin-2-ylmethanone
CID 59633910
[3-[4-[(4-Ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-(5-methyl-2-pyridinyl)methanone
CID 59633916
[3-[4-[(4-Ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-(4-methyl-2-pyridinyl)methanone
CID 59634050
c-Fms-IN-8
CID 59634061

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 3-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid (CID 175044037) is 3-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid is O=C(NC1CCCN(C(=O)O)C1)c1ncccc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid?
The InChIKey is OTVAPHKZVQOLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c24-19(22-14-3-2-8-23(12-14)20(25)26)18-15(4-1-7-21-18)13-5-6-16-17(11-13)28-10-9-27-16/h1,4-7,11,14H,2-3,8-10,12H2,(H,22,24)(H,25,26).
What are the key properties of 3-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid?
3-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid has a molecular weight of 383.40 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 175044037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).