1-[(2-hydroxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]piperidine-2-carboxylic acid

C22H21NO5 — CID 74258749

IUPAC1-[(2-hydroxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1Cc1cc2cc3c(cc2c2cc(O)ccc12)OCO3
InChIInChI=1S/C22H21NO5/c24-15-4-5-16-14(11-23-6-2-1-3-19(23)22(25)26)7-13-8-20-21(28-12-27-20)10-17(13)18(16)9-15/h4-5,7-10,19,24H,1-3,6,11-12H2,(H,25,26)
InChIKeyPQKUKIRPFOEXTI-UHFFFAOYSA-N
MW379.41 g/mol
LogP3.87
Rot. Bonds3

About 1-[(2-hydroxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]piperidine-2-carboxylic acid

1-[(2-hydroxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]piperidine-2-carboxylic acid (PubChem CID 74258749) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is 1-[(2-hydroxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-hydroxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]piperidine-2-carboxylic acid
PubChem CID74258749
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name1-[(2-hydroxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1Cc1cc2cc3c(cc2c2cc(O)ccc12)OCO3
InChIInChI=1S/C22H21NO5/c24-15-4-5-16-14(11-23-6-2-1-3-19(23)22(25)26)7-13-8-20-21(28-12-27-20)10-17(13)18(16)9-15/h4-5,7-10,19,24H,1-3,6,11-12H2,(H,25,26)
InChIKeyPQKUKIRPFOEXTI-UHFFFAOYSA-N
XLogP3.87
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-[(2-hydroxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]piperidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-1-[(2-methoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]pyrrolidine-2-carboxylate
CID 86625136
[(2S)-1-[(2-phenylmethoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]pyrrolidin-2-yl]methanol
CID 86625133
1-(naphthalen-1-ylmethyl)piperidine-2-carboxylic acid
CID 5212584
1-[(3-hydroxyphenyl)methyl]piperidine-2-carboxylic acid
CID 65054111
(2S)-1-(2-methoxynaphtho[2,1-f][1,3]benzodioxole-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 87762915
(2R)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119914292
(2S)-1-[[4-[3-[[(2S)-2-carboxypyrrolidin-1-yl]methyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]methyl]pyrrolidine-2-carboxylic acid;dihydrochloride
CID 24750066
1-[(2,5-difluorophenyl)methyl]piperidine-2-carboxylic acid
CID 3500116
1-(1-benzofuran-3-ylmethyl)piperidine-2-carboxylic acid
CID 80702544
1-[(2,4-dimethylphenyl)methyl]azepane-2-carboxylic acid
CID 65069954
1-[(2,5-difluorophenyl)methyl]azepane-2-carboxylic acid
CID 64563952
methyl (2S)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]piperidine-2-carboxylate
CID 95221558

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(2-hydroxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]piperidine-2-carboxylic acid (CID 74258749) is 1-[(2-hydroxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-hydroxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(2-hydroxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1Cc1cc2cc3c(cc2c2cc(O)ccc12)OCO3.
What is the InChIKey of 1-[(2-hydroxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]piperidine-2-carboxylic acid?
The InChIKey is PQKUKIRPFOEXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5/c24-15-4-5-16-14(11-23-6-2-1-3-19(23)22(25)26)7-13-8-20-21(28-12-27-20)10-17(13)18(16)9-15/h4-5,7-10,19,24H,1-3,6,11-12H2,(H,25,26).
What are the key properties of 1-[(2-hydroxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]piperidine-2-carboxylic acid?
1-[(2-hydroxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]piperidine-2-carboxylic acid has a molecular weight of 379.41 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 74258749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).