(2S)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]pyrrolidin-1-yl]propan-1-one

C17H21N3O2 — CID 117073216

IUPAC(2S)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]pyrrolidin-1-yl]propan-1-one
SMILESCc1cncc2cccc(NC3CCN(C(=O)[C@H](C)O)C3)c12
InChIInChI=1S/C17H21N3O2/c1-11-8-18-9-13-4-3-5-15(16(11)13)19-14-6-7-20(10-14)17(22)12(2)21/h3-5,8-9,12,14,19,21H,6-7,10H2,1-2H3/t12-,14?/m0/s1
InChIKeyUYDKUYULNVGQKO-NBFOIZRFSA-N
MW299.37 g/mol
LogP1.94
Rot. Bonds3

About (2S)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]pyrrolidin-1-yl]propan-1-one

(2S)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]pyrrolidin-1-yl]propan-1-one (PubChem CID 117073216) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is (2S)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]pyrrolidin-1-yl]propan-1-one
PubChem CID117073216
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name(2S)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]pyrrolidin-1-yl]propan-1-one
SMILESCc1cncc2cccc(NC3CCN(C(=O)[C@H](C)O)C3)c12
InChIInChI=1S/C17H21N3O2/c1-11-8-18-9-13-4-3-5-15(16(11)13)19-14-6-7-20(10-14)17(22)12(2)21/h3-5,8-9,12,14,19,21H,6-7,10H2,1-2H3/t12-,14?/m0/s1
InChIKeyUYDKUYULNVGQKO-NBFOIZRFSA-N
XLogP1.94
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]pyrrolidin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]pyrrolidin-1-yl]propan-1-one (CID 117073216) is (2S)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]pyrrolidin-1-yl]propan-1-one is Cc1cncc2cccc(NC3CCN(C(=O)[C@H](C)O)C3)c12.
What is the InChIKey of (2S)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]pyrrolidin-1-yl]propan-1-one?
The InChIKey is UYDKUYULNVGQKO-NBFOIZRFSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-11-8-18-9-13-4-3-5-15(16(11)13)19-14-6-7-20(10-14)17(22)12(2)21/h3-5,8-9,12,14,19,21H,6-7,10H2,1-2H3/t12-,14?/m0/s1.
What are the key properties of (2S)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]pyrrolidin-1-yl]propan-1-one?
(2S)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]pyrrolidin-1-yl]propan-1-one has a molecular weight of 299.37 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 117073216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).