1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]propan-2-ol

C20H33N3O2 — CID 56802797

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]propan-2-ol
SMILESCC(O)CN1CCN(CC(O)CN2CCc3ccccc3C2)CC1C
InChIInChI=1S/C20H33N3O2/c1-16-11-22(9-10-23(16)12-17(2)24)15-20(25)14-21-8-7-18-5-3-4-6-19(18)13-21/h3-6,16-17,20,24-25H,7-15H2,1-2H3
InChIKeyCKOXUYOBWGODAG-UHFFFAOYSA-N
MW347.50 g/mol
LogP0.79
Rot. Bonds6

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]propan-2-ol

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]propan-2-ol (PubChem CID 56802797) has the molecular formula C20H33N3O2 and a molecular weight of 347.50 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]propan-2-ol
PubChem CID56802797
Molecular FormulaC20H33N3O2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]propan-2-ol
SMILESCC(O)CN1CCN(CC(O)CN2CCc3ccccc3C2)CC1C
InChIInChI=1S/C20H33N3O2/c1-16-11-22(9-10-23(16)12-17(2)24)15-20(25)14-21-8-7-18-5-3-4-6-19(18)13-21/h3-6,16-17,20,24-25H,7-15H2,1-2H3
InChIKeyCKOXUYOBWGODAG-UHFFFAOYSA-N
XLogP0.79
TPSA50.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]propan-2-ol with MolForge

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Related Compounds

(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 39238520
(2S)-1-[(3R)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-1-yl]propan-2-ol
CID 124776706
1-(2,3-dihydroindol-1-yl)-3-[(3R)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-1-yl]propan-1-one
CID 95610917
(2S)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-[(3R)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]propan-2-ol
CID 124826594
(2S)-1-[(2R)-4-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-2-methylpiperazin-1-yl]propan-2-ol
CID 124778972
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-phenylpiperidin-1-yl)propan-2-ol
CID 175811247
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methylpiperazin-2-one
CID 76684826
(2S)-1-(furan-2-ylmethoxy)-3-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]propan-2-ol
CID 124778946
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperazin-1-yl]propan-2-ol
CID 175834999
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyrazol-1-ylpropan-2-ol
CID 94177110
1-(cyclopropylamino)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 43165764
(2S)-1-[(2R)-2-methyl-4-[(2S)-4-phenylbutan-2-yl]piperazin-1-yl]propan-2-ol
CID 124740064

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]propan-2-ol?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]propan-2-ol (CID 56802797) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]propan-2-ol is CC(O)CN1CCN(CC(O)CN2CCc3ccccc3C2)CC1C.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]propan-2-ol?
The InChIKey is CKOXUYOBWGODAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2/c1-16-11-22(9-10-23(16)12-17(2)24)15-20(25)14-21-8-7-18-5-3-4-6-19(18)13-21/h3-6,16-17,20,24-25H,7-15H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]propan-2-ol?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]propan-2-ol has a molecular weight of 347.50 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]propan-2-ol is sourced from PubChem (CID 56802797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).