[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(4-hydroxyisoquinolin-3-yl)methanone

C20H21N5O2 — CID 154740888

IUPAC[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(4-hydroxyisoquinolin-3-yl)methanone
SMILESO=C(c1ncc2ccccc2c1O)N1CCC[C@H]1Cn1cc(C2CC2)nn1
InChIInChI=1S/C20H21N5O2/c26-19-16-6-2-1-4-14(16)10-21-18(19)20(27)25-9-3-5-15(25)11-24-12-17(22-23-24)13-7-8-13/h1-2,4,6,10,12-13,15,26H,3,5,7-9,11H2/t15-/m0/s1
InChIKeyUATXYJASRGNUOH-HNNXBMFYSA-N
MW363.42 g/mol
LogP2.71
Rot. Bonds4

About [(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(4-hydroxyisoquinolin-3-yl)methanone

[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(4-hydroxyisoquinolin-3-yl)methanone (PubChem CID 154740888) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is [(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(4-hydroxyisoquinolin-3-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(4-hydroxyisoquinolin-3-yl)methanone
PubChem CID154740888
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(4-hydroxyisoquinolin-3-yl)methanone
SMILESO=C(c1ncc2ccccc2c1O)N1CCC[C@H]1Cn1cc(C2CC2)nn1
InChIInChI=1S/C20H21N5O2/c26-19-16-6-2-1-4-14(16)10-21-18(19)20(27)25-9-3-5-15(25)11-24-12-17(22-23-24)13-7-8-13/h1-2,4,6,10,12-13,15,26H,3,5,7-9,11H2/t15-/m0/s1
InChIKeyUATXYJASRGNUOH-HNNXBMFYSA-N
XLogP2.71
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-cyclopropyl-1H-pyrrol-3-yl)-[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 120965728
[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 120949851
1-[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 120949855
[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone
CID 120949803
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone
CID 79028762
(2S)-N-[(2-amino-2-adamantyl)methyl]-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidine-1-carboxamide
CID 128835493
[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-isoquinolin-1-ylmethanone
CID 95350753
1H-indazol-3-yl-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 56820474
2-[[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazole-4-carboxylic acid
CID 138004066
(2R)-1-[2-(4-cyclopropyltriazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 119371665
[2-(bromomethyl)pyrrolidin-1-yl]-(1-hydroxynaphthalen-2-yl)methanone
CID 80678334
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-4-ylmethanone
CID 97246459

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(4-hydroxyisoquinolin-3-yl)methanone?
The IUPAC name of [(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(4-hydroxyisoquinolin-3-yl)methanone (CID 154740888) is [(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(4-hydroxyisoquinolin-3-yl)methanone.
What is the SMILES notation for [(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(4-hydroxyisoquinolin-3-yl)methanone?
The canonical SMILES for [(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(4-hydroxyisoquinolin-3-yl)methanone is O=C(c1ncc2ccccc2c1O)N1CCC[C@H]1Cn1cc(C2CC2)nn1.
What is the InChIKey of [(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(4-hydroxyisoquinolin-3-yl)methanone?
The InChIKey is UATXYJASRGNUOH-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21N5O2/c26-19-16-6-2-1-4-14(16)10-21-18(19)20(27)25-9-3-5-15(25)11-24-12-17(22-23-24)13-7-8-13/h1-2,4,6,10,12-13,15,26H,3,5,7-9,11H2/t15-/m0/s1.
What are the key properties of [(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(4-hydroxyisoquinolin-3-yl)methanone?
[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(4-hydroxyisoquinolin-3-yl)methanone has a molecular weight of 363.42 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(4-hydroxyisoquinolin-3-yl)methanone is sourced from PubChem (CID 154740888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).