(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol

C20H28N4O — CID 129426117

IUPAC(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
SMILESO[C@H](CN1CCc2ccccc2C1)CN1CCC[C@H]1Cn1cccn1
InChIInChI=1S/C20H28N4O/c25-20(15-22-12-8-17-5-1-2-6-18(17)13-22)16-23-10-3-7-19(23)14-24-11-4-9-21-24/h1-2,4-6,9,11,19-20,25H,3,7-8,10,12-16H2/t19-,20+/m0/s1
InChIKeyAXUTWZNECNLSQY-VQTJNVASSA-N
MW340.47 g/mol
LogP1.77
Rot. Bonds6

About (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol

(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol (PubChem CID 129426117) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
PubChem CID129426117
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
SMILESO[C@H](CN1CCc2ccccc2C1)CN1CCC[C@H]1Cn1cccn1
InChIInChI=1S/C20H28N4O/c25-20(15-22-12-8-17-5-1-2-6-18(17)13-22)16-23-10-3-7-19(23)14-24-11-4-9-21-24/h1-2,4-6,9,11,19-20,25H,3,7-8,10,12-16H2/t19-,20+/m0/s1
InChIKeyAXUTWZNECNLSQY-VQTJNVASSA-N
XLogP1.77
TPSA44.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyrazol-1-ylpropan-2-ol
CID 94177110
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 95344571
(2S)-1-[benzyl(methyl)amino]-3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
CID 129426746
(2S)-1-[benzyl(methyl)amino]-3-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
CID 95610412
(2S)-1-pyrazol-1-yl-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
CID 95337140
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol
CID 56780817
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-pyrrol-1-ylpyrazol-1-yl)propan-2-ol
CID 97243264
(1R)-1-(2-fluorophenyl)-2-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanol
CID 129448916
(1R)-1-(3-fluorophenyl)-2-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanol
CID 129426151
(2S)-1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-2-ol
CID 95611667
1-[2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-2-ol
CID 56781089
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-phenylpiperidin-1-yl)propan-2-ol
CID 175811247

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol (CID 129426117) is (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol is O[C@H](CN1CCc2ccccc2C1)CN1CCC[C@H]1Cn1cccn1.
What is the InChIKey of (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol?
The InChIKey is AXUTWZNECNLSQY-VQTJNVASSA-N. The full InChI is InChI=1S/C20H28N4O/c25-20(15-22-12-8-17-5-1-2-6-18(17)13-22)16-23-10-3-7-19(23)14-24-11-4-9-21-24/h1-2,4-6,9,11,19-20,25H,3,7-8,10,12-16H2/t19-,20+/m0/s1.
What are the key properties of (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol?
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol has a molecular weight of 340.47 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol is sourced from PubChem (CID 129426117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).