3-phenyl-1-(3,7,8,9-tetrahydro-2H-pyrano[3,2-h][1,4]benzodioxin-7-ylmethyl)pyrrolidine;hydrochloride

C22H26ClNO3 — CID 67914745

IUPAC3-phenyl-1-(3,7,8,9-tetrahydro-2H-pyrano[3,2-h][1,4]benzodioxin-7-ylmethyl)pyrrolidine;hydrochloride
SMILESCl.c1ccc(C2CCN(CC3CCOc4c3ccc3c4OCCO3)C2)cc1
InChIInChI=1S/C22H25NO3.ClH/c1-2-4-16(5-3-1)17-8-10-23(14-17)15-18-9-11-25-21-19(18)6-7-20-22(21)26-13-12-24-20;/h1-7,17-18H,8-15H2;1H
InChIKeyNFPUFSYWXLXTHR-UHFFFAOYSA-N
MW387.91 g/mol
LogP4.24
Rot. Bonds3

About 3-phenyl-1-(3,7,8,9-tetrahydro-2H-pyrano[3,2-h][1,4]benzodioxin-7-ylmethyl)pyrrolidine;hydrochloride

3-phenyl-1-(3,7,8,9-tetrahydro-2H-pyrano[3,2-h][1,4]benzodioxin-7-ylmethyl)pyrrolidine;hydrochloride (PubChem CID 67914745) has the molecular formula C22H26ClNO3 and a molecular weight of 387.91 g/mol. Its IUPAC name is 3-phenyl-1-(3,7,8,9-tetrahydro-2H-pyrano[3,2-h][1,4]benzodioxin-7-ylmethyl)pyrrolidine;hydrochloride.

Molecular Properties

Compound Name3-phenyl-1-(3,7,8,9-tetrahydro-2H-pyrano[3,2-h][1,4]benzodioxin-7-ylmethyl)pyrrolidine;hydrochloride
PubChem CID67914745
Molecular FormulaC22H26ClNO3
Molecular Weight387.91 g/mol
Exact Mass387.16
IUPAC Name3-phenyl-1-(3,7,8,9-tetrahydro-2H-pyrano[3,2-h][1,4]benzodioxin-7-ylmethyl)pyrrolidine;hydrochloride
SMILESCl.c1ccc(C2CCN(CC3CCOc4c3ccc3c4OCCO3)C2)cc1
InChIInChI=1S/C22H25NO3.ClH/c1-2-4-16(5-3-1)17-8-10-23(14-17)15-18-9-11-25-21-19(18)6-7-20-22(21)26-13-12-24-20;/h1-7,17-18H,8-15H2;1H
InChIKeyNFPUFSYWXLXTHR-UHFFFAOYSA-N
XLogP4.24
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-(3,7,8,9-tetrahydro-2H-pyrano[3,2-h][1,4]benzodioxin-7-ylmethyl)pyrrolidine;hydrochloride?
The IUPAC name of 3-phenyl-1-(3,7,8,9-tetrahydro-2H-pyrano[3,2-h][1,4]benzodioxin-7-ylmethyl)pyrrolidine;hydrochloride (CID 67914745) is 3-phenyl-1-(3,7,8,9-tetrahydro-2H-pyrano[3,2-h][1,4]benzodioxin-7-ylmethyl)pyrrolidine;hydrochloride.
What is the SMILES notation for 3-phenyl-1-(3,7,8,9-tetrahydro-2H-pyrano[3,2-h][1,4]benzodioxin-7-ylmethyl)pyrrolidine;hydrochloride?
The canonical SMILES for 3-phenyl-1-(3,7,8,9-tetrahydro-2H-pyrano[3,2-h][1,4]benzodioxin-7-ylmethyl)pyrrolidine;hydrochloride is Cl.c1ccc(C2CCN(CC3CCOc4c3ccc3c4OCCO3)C2)cc1.
What is the InChIKey of 3-phenyl-1-(3,7,8,9-tetrahydro-2H-pyrano[3,2-h][1,4]benzodioxin-7-ylmethyl)pyrrolidine;hydrochloride?
The InChIKey is NFPUFSYWXLXTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3.ClH/c1-2-4-16(5-3-1)17-8-10-23(14-17)15-18-9-11-25-21-19(18)6-7-20-22(21)26-13-12-24-20;/h1-7,17-18H,8-15H2;1H.
What are the key properties of 3-phenyl-1-(3,7,8,9-tetrahydro-2H-pyrano[3,2-h][1,4]benzodioxin-7-ylmethyl)pyrrolidine;hydrochloride?
3-phenyl-1-(3,7,8,9-tetrahydro-2H-pyrano[3,2-h][1,4]benzodioxin-7-ylmethyl)pyrrolidine;hydrochloride has a molecular weight of 387.91 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-(3,7,8,9-tetrahydro-2H-pyrano[3,2-h][1,4]benzodioxin-7-ylmethyl)pyrrolidine;hydrochloride is sourced from PubChem (CID 67914745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).