1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methylpiperidin-4-yl)oxypropan-2-ol

C18H28N2O2 — CID 90335200

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methylpiperidin-4-yl)oxypropan-2-ol
SMILESCN1CCC(OCC(O)CN2CCc3ccccc3C2)CC1
InChIInChI=1S/C18H28N2O2/c1-19-9-7-18(8-10-19)22-14-17(21)13-20-11-6-15-4-2-3-5-16(15)12-20/h2-5,17-18,21H,6-14H2,1H3
InChIKeyZWSICPZTHSYFKJ-UHFFFAOYSA-N
MW304.43 g/mol
LogP1.52
Rot. Bonds5

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methylpiperidin-4-yl)oxypropan-2-ol

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methylpiperidin-4-yl)oxypropan-2-ol (PubChem CID 90335200) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methylpiperidin-4-yl)oxypropan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methylpiperidin-4-yl)oxypropan-2-ol
PubChem CID90335200
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methylpiperidin-4-yl)oxypropan-2-ol
SMILESCN1CCC(OCC(O)CN2CCc3ccccc3C2)CC1
InChIInChI=1S/C18H28N2O2/c1-19-9-7-18(8-10-19)22-14-17(21)13-20-11-6-15-4-2-3-5-16(15)12-20/h2-5,17-18,21H,6-14H2,1H3
InChIKeyZWSICPZTHSYFKJ-UHFFFAOYSA-N
XLogP1.52
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methylpiperidin-4-yl)oxypropan-2-ol?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methylpiperidin-4-yl)oxypropan-2-ol (CID 90335200) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methylpiperidin-4-yl)oxypropan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methylpiperidin-4-yl)oxypropan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methylpiperidin-4-yl)oxypropan-2-ol is CN1CCC(OCC(O)CN2CCc3ccccc3C2)CC1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methylpiperidin-4-yl)oxypropan-2-ol?
The InChIKey is ZWSICPZTHSYFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-19-9-7-18(8-10-19)22-14-17(21)13-20-11-6-15-4-2-3-5-16(15)12-20/h2-5,17-18,21H,6-14H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methylpiperidin-4-yl)oxypropan-2-ol?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methylpiperidin-4-yl)oxypropan-2-ol has a molecular weight of 304.43 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methylpiperidin-4-yl)oxypropan-2-ol is sourced from PubChem (CID 90335200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).