6-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzodioxol-5-ol

C19H19NO3 — CID 4788422

IUPAC6-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzodioxol-5-ol
SMILESOc1cc2c(cc1CN1CC=C(c3ccccc3)CC1)OCO2
InChIInChI=1S/C19H19NO3/c21-17-11-19-18(22-13-23-19)10-16(17)12-20-8-6-15(7-9-20)14-4-2-1-3-5-14/h1-6,10-11,21H,7-9,12-13H2
InChIKeyDEHPUWVKKGZVQV-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.41
Rot. Bonds3

About 6-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzodioxol-5-ol

6-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzodioxol-5-ol (PubChem CID 4788422) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 6-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzodioxol-5-ol
PubChem CID4788422
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name6-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzodioxol-5-ol
SMILESOc1cc2c(cc1CN1CC=C(c3ccccc3)CC1)OCO2
InChIInChI=1S/C19H19NO3/c21-17-11-19-18(22-13-23-19)10-16(17)12-20-8-6-15(7-9-20)14-4-2-1-3-5-14/h1-6,10-11,21H,7-9,12-13H2
InChIKeyDEHPUWVKKGZVQV-UHFFFAOYSA-N
XLogP3.41
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzodioxol-5-ol (CID 4788422) is 6-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzodioxol-5-ol is Oc1cc2c(cc1CN1CC=C(c3ccccc3)CC1)OCO2.
What is the InChIKey of 6-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzodioxol-5-ol?
The InChIKey is DEHPUWVKKGZVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c21-17-11-19-18(22-13-23-19)10-16(17)12-20-8-6-15(7-9-20)14-4-2-1-3-5-14/h1-6,10-11,21H,7-9,12-13H2.
What are the key properties of 6-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzodioxol-5-ol?
6-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzodioxol-5-ol has a molecular weight of 309.37 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 4788422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).