1-[(2-methoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]piperidine-4-carboxylic acid

C23H23NO5 — CID 16748947

IUPAC1-[(2-methoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]piperidine-4-carboxylic acid
SMILESCOc1ccc2c(CN3CCC(C(=O)O)CC3)cc3cc4c(cc3c2c1)OCO4
InChIInChI=1S/C23H23NO5/c1-27-17-2-3-18-16(12-24-6-4-14(5-7-24)23(25)26)8-15-9-21-22(29-13-28-21)11-19(15)20(18)10-17/h2-3,8-11,14H,4-7,12-13H2,1H3,(H,25,26)
InChIKeyBXDITWFRCRAMCI-UHFFFAOYSA-N
MW393.44 g/mol
LogP4.03
Rot. Bonds4

About 1-[(2-methoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]piperidine-4-carboxylic acid

1-[(2-methoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]piperidine-4-carboxylic acid (PubChem CID 16748947) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is 1-[(2-methoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]piperidine-4-carboxylic acid
PubChem CID16748947
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Name1-[(2-methoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]piperidine-4-carboxylic acid
SMILESCOc1ccc2c(CN3CCC(C(=O)O)CC3)cc3cc4c(cc3c2c1)OCO4
InChIInChI=1S/C23H23NO5/c1-27-17-2-3-18-16(12-24-6-4-14(5-7-24)23(25)26)8-15-9-21-22(29-13-28-21)11-19(15)20(18)10-17/h2-3,8-11,14H,4-7,12-13H2,1H3,(H,25,26)
InChIKeyBXDITWFRCRAMCI-UHFFFAOYSA-N
XLogP4.03
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2-methoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]piperidine-4-carboxylic acid (CID 16748947) is 1-[(2-methoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2-methoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2-methoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]piperidine-4-carboxylic acid is COc1ccc2c(CN3CCC(C(=O)O)CC3)cc3cc4c(cc3c2c1)OCO4.
What is the InChIKey of 1-[(2-methoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]piperidine-4-carboxylic acid?
The InChIKey is BXDITWFRCRAMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5/c1-27-17-2-3-18-16(12-24-6-4-14(5-7-24)23(25)26)8-15-9-21-22(29-13-28-21)11-19(15)20(18)10-17/h2-3,8-11,14H,4-7,12-13H2,1H3,(H,25,26).
What are the key properties of 1-[(2-methoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]piperidine-4-carboxylic acid?
1-[(2-methoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]piperidine-4-carboxylic acid has a molecular weight of 393.44 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 16748947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).