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

C22H28N2O2 — CID 90248301

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-phenylpyrrolidin-3-yl)oxypropan-2-ol
SMILESOC(COC1CCN(c2ccccc2)C1)CN1CCc2ccccc2C1
InChIInChI=1S/C22H28N2O2/c25-21(15-23-12-10-18-6-4-5-7-19(18)14-23)17-26-22-11-13-24(16-22)20-8-2-1-3-9-20/h1-9,21-22,25H,10-17H2
InChIKeyNJJSVLOISQQQMO-UHFFFAOYSA-N
MW352.48 g/mol
LogP2.70
Rot. Bonds6

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

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-phenylpyrrolidin-3-yl)oxypropan-2-ol (PubChem CID 90248301) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-phenylpyrrolidin-3-yl)oxypropan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-phenylpyrrolidin-3-yl)oxypropan-2-ol
PubChem CID90248301
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-phenylpyrrolidin-3-yl)oxypropan-2-ol
SMILESOC(COC1CCN(c2ccccc2)C1)CN1CCc2ccccc2C1
InChIInChI=1S/C22H28N2O2/c25-21(15-23-12-10-18-6-4-5-7-19(18)14-23)17-26-22-11-13-24(16-22)20-8-2-1-3-9-20/h1-9,21-22,25H,10-17H2
InChIKeyNJJSVLOISQQQMO-UHFFFAOYSA-N
XLogP2.70
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,2-Propanediol, 3-(3,4-dihydro-1(2H)-quinolinyl)-
CID 458694
1-(3,4-dihydroisoquinolin-2(1H)-yl)-3-((1-phenylpiperidin-3-yl)oxy)propan-2-ol
CID 90335082
1-(1-benzylpyrrolidin-3-yl)oxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 90335086
US11485731, Example 4AG
CID 142428333
4-(3-Morpholin-4-ylbenzyl)-1,4-oxazepan-6-ol
CID 70765882
1-(3,4-dihydroisoquinolin-2(1H)-yl)-3-((1-methylpyrrolidin-3-yl)oxy)propan-2-ol
CID 90335266
Mcn A 2600
CID 3082677
trans-1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-4-ethoxypyrrolidin-3-ol
CID 91762514
aniline, N-benzyl-N-[2-(N-methyl)piperidinium]ethyl-
CID 171384405
N-[2-(2-hydroxyethoxy)ethyl]-1,2,3,4-tetrahydroquinoline
CID 12175480
1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-morpholin-4-ylpropan-2-ol
CID 75386556
(5R)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 11559216

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-phenylpyrrolidin-3-yl)oxypropan-2-ol?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-phenylpyrrolidin-3-yl)oxypropan-2-ol (CID 90248301) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-phenylpyrrolidin-3-yl)oxypropan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-phenylpyrrolidin-3-yl)oxypropan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-phenylpyrrolidin-3-yl)oxypropan-2-ol is OC(COC1CCN(c2ccccc2)C1)CN1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-phenylpyrrolidin-3-yl)oxypropan-2-ol?
The InChIKey is NJJSVLOISQQQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c25-21(15-23-12-10-18-6-4-5-7-19(18)14-23)17-26-22-11-13-24(16-22)20-8-2-1-3-9-20/h1-9,21-22,25H,10-17H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-phenylpyrrolidin-3-yl)oxypropan-2-ol?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-phenylpyrrolidin-3-yl)oxypropan-2-ol has a molecular weight of 352.48 g/mol, XLogP of 2.70, 6 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-phenylpyrrolidin-3-yl)oxypropan-2-ol is sourced from PubChem (CID 90248301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).