3-[7-(1-ethylpiperidin-4-yl)oxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenol

C23H30N2O2 — CID 143247926

IUPAC3-[7-(1-ethylpiperidin-4-yl)oxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenol
SMILESCCN1CCC(Oc2ccc3c(c2)CN(C)CC3c2cccc(O)c2)CC1
InChIInChI=1S/C23H30N2O2/c1-3-25-11-9-20(10-12-25)27-21-7-8-22-18(14-21)15-24(2)16-23(22)17-5-4-6-19(26)13-17/h4-8,13-14,20,23,26H,3,9-12,15-16H2,1-2H3
InChIKeyZXGZIMKQWUWJJW-UHFFFAOYSA-N
MW366.50 g/mol
LogP3.83
Rot. Bonds4

About 3-[7-(1-ethylpiperidin-4-yl)oxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenol

3-[7-(1-ethylpiperidin-4-yl)oxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenol (PubChem CID 143247926) has the molecular formula C23H30N2O2 and a molecular weight of 366.50 g/mol. Its IUPAC name is 3-[7-(1-ethylpiperidin-4-yl)oxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenol.

Molecular Properties

Compound Name3-[7-(1-ethylpiperidin-4-yl)oxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenol
PubChem CID143247926
Molecular FormulaC23H30N2O2
Molecular Weight366.50 g/mol
Exact Mass366.23
IUPAC Name3-[7-(1-ethylpiperidin-4-yl)oxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenol
SMILESCCN1CCC(Oc2ccc3c(c2)CN(C)CC3c2cccc(O)c2)CC1
InChIInChI=1S/C23H30N2O2/c1-3-25-11-9-20(10-12-25)27-21-7-8-22-18(14-21)15-24(2)16-23(22)17-5-4-6-19(26)13-17/h4-8,13-14,20,23,26H,3,9-12,15-16H2,1-2H3
InChIKeyZXGZIMKQWUWJJW-UHFFFAOYSA-N
XLogP3.83
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(1-ethylpiperidin-4-yl)oxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenol?
The IUPAC name of 3-[7-(1-ethylpiperidin-4-yl)oxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenol (CID 143247926) is 3-[7-(1-ethylpiperidin-4-yl)oxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenol.
What is the SMILES notation for 3-[7-(1-ethylpiperidin-4-yl)oxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenol?
The canonical SMILES for 3-[7-(1-ethylpiperidin-4-yl)oxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenol is CCN1CCC(Oc2ccc3c(c2)CN(C)CC3c2cccc(O)c2)CC1.
What is the InChIKey of 3-[7-(1-ethylpiperidin-4-yl)oxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenol?
The InChIKey is ZXGZIMKQWUWJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2/c1-3-25-11-9-20(10-12-25)27-21-7-8-22-18(14-21)15-24(2)16-23(22)17-5-4-6-19(26)13-17/h4-8,13-14,20,23,26H,3,9-12,15-16H2,1-2H3.
What are the key properties of 3-[7-(1-ethylpiperidin-4-yl)oxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenol?
3-[7-(1-ethylpiperidin-4-yl)oxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenol has a molecular weight of 366.50 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(1-ethylpiperidin-4-yl)oxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenol is sourced from PubChem (CID 143247926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).