4-[4-[(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazin-1-yl]phenol

C27H26N2O4 — CID 16749047

IUPAC4-[4-[(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazin-1-yl]phenol
SMILESCOc1ccc2c(CN3CCN(c4ccc(O)cc4)CC3)cc3cc4c(cc3c2c1)OCO4
InChIInChI=1S/C27H26N2O4/c1-31-22-6-7-23-19(12-18-13-26-27(33-17-32-26)15-24(18)25(23)14-22)16-28-8-10-29(11-9-28)20-2-4-21(30)5-3-20/h2-7,12-15,30H,8-11,16-17H2,1H3
InChIKeyWKEPHTPTBFHLRU-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.76
Rot. Bonds4

About 4-[4-[(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazin-1-yl]phenol

4-[4-[(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazin-1-yl]phenol (PubChem CID 16749047) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 4-[4-[(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazin-1-yl]phenol.

Molecular Properties

Compound Name4-[4-[(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazin-1-yl]phenol
PubChem CID16749047
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name4-[4-[(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazin-1-yl]phenol
SMILESCOc1ccc2c(CN3CCN(c4ccc(O)cc4)CC3)cc3cc4c(cc3c2c1)OCO4
InChIInChI=1S/C27H26N2O4/c1-31-22-6-7-23-19(12-18-13-26-27(33-17-32-26)15-24(18)25(23)14-22)16-28-8-10-29(11-9-28)20-2-4-21(30)5-3-20/h2-7,12-15,30H,8-11,16-17H2,1H3
InChIKeyWKEPHTPTBFHLRU-UHFFFAOYSA-N
XLogP4.76
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[4-[(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazin-1-yl]phenol?
The IUPAC name of 4-[4-[(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazin-1-yl]phenol (CID 16749047) is 4-[4-[(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazin-1-yl]phenol.
What is the SMILES notation for 4-[4-[(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazin-1-yl]phenol?
The canonical SMILES for 4-[4-[(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazin-1-yl]phenol is COc1ccc2c(CN3CCN(c4ccc(O)cc4)CC3)cc3cc4c(cc3c2c1)OCO4.
What is the InChIKey of 4-[4-[(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazin-1-yl]phenol?
The InChIKey is WKEPHTPTBFHLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-31-22-6-7-23-19(12-18-13-26-27(33-17-32-26)15-24(18)25(23)14-22)16-28-8-10-29(11-9-28)20-2-4-21(30)5-3-20/h2-7,12-15,30H,8-11,16-17H2,1H3.
What are the key properties of 4-[4-[(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazin-1-yl]phenol?
4-[4-[(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazin-1-yl]phenol has a molecular weight of 442.52 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazin-1-yl]phenol is sourced from PubChem (CID 16749047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).