1-[(2S,4R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-hydroxypyrrolidin-1-yl]-2-isoquinolin-4-ylethanone

C19H21N5O2 — CID 166270070

IUPAC1-[(2S,4R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-hydroxypyrrolidin-1-yl]-2-isoquinolin-4-ylethanone
SMILESCCc1nc([C@@H]2C[C@@H](O)CN2C(=O)Cc2cncc3ccccc23)n[nH]1
InChIInChI=1S/C19H21N5O2/c1-2-17-21-19(23-22-17)16-8-14(25)11-24(16)18(26)7-13-10-20-9-12-5-3-4-6-15(12)13/h3-6,9-10,14,16,25H,2,7-8,11H2,1H3,(H,21,22,23)/t14-,16+/m1/s1
InChIKeyGUEYKUSTWBCNOY-ZBFHGGJFSA-N
MW351.41 g/mol
LogP1.79
Rot. Bonds4

About 1-[(2S,4R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-hydroxypyrrolidin-1-yl]-2-isoquinolin-4-ylethanone

1-[(2S,4R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-hydroxypyrrolidin-1-yl]-2-isoquinolin-4-ylethanone (PubChem CID 166270070) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 1-[(2S,4R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-hydroxypyrrolidin-1-yl]-2-isoquinolin-4-ylethanone.

Molecular Properties

Compound Name1-[(2S,4R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-hydroxypyrrolidin-1-yl]-2-isoquinolin-4-ylethanone
PubChem CID166270070
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name1-[(2S,4R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-hydroxypyrrolidin-1-yl]-2-isoquinolin-4-ylethanone
SMILESCCc1nc([C@@H]2C[C@@H](O)CN2C(=O)Cc2cncc3ccccc23)n[nH]1
InChIInChI=1S/C19H21N5O2/c1-2-17-21-19(23-22-17)16-8-14(25)11-24(16)18(26)7-13-10-20-9-12-5-3-4-6-15(12)13/h3-6,9-10,14,16,25H,2,7-8,11H2,1H3,(H,21,22,23)/t14-,16+/m1/s1
InChIKeyGUEYKUSTWBCNOY-ZBFHGGJFSA-N
XLogP1.79
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-hydroxypyrrolidin-1-yl]-2-isoquinolin-4-ylethanone?
The IUPAC name of 1-[(2S,4R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-hydroxypyrrolidin-1-yl]-2-isoquinolin-4-ylethanone (CID 166270070) is 1-[(2S,4R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-hydroxypyrrolidin-1-yl]-2-isoquinolin-4-ylethanone.
What is the SMILES notation for 1-[(2S,4R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-hydroxypyrrolidin-1-yl]-2-isoquinolin-4-ylethanone?
The canonical SMILES for 1-[(2S,4R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-hydroxypyrrolidin-1-yl]-2-isoquinolin-4-ylethanone is CCc1nc([C@@H]2C[C@@H](O)CN2C(=O)Cc2cncc3ccccc23)n[nH]1.
What is the InChIKey of 1-[(2S,4R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-hydroxypyrrolidin-1-yl]-2-isoquinolin-4-ylethanone?
The InChIKey is GUEYKUSTWBCNOY-ZBFHGGJFSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-2-17-21-19(23-22-17)16-8-14(25)11-24(16)18(26)7-13-10-20-9-12-5-3-4-6-15(12)13/h3-6,9-10,14,16,25H,2,7-8,11H2,1H3,(H,21,22,23)/t14-,16+/m1/s1.
What are the key properties of 1-[(2S,4R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-hydroxypyrrolidin-1-yl]-2-isoquinolin-4-ylethanone?
1-[(2S,4R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-hydroxypyrrolidin-1-yl]-2-isoquinolin-4-ylethanone has a molecular weight of 351.41 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-hydroxypyrrolidin-1-yl]-2-isoquinolin-4-ylethanone is sourced from PubChem (CID 166270070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).