(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

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Related Compounds

(2S)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]propan-1-one
CID 117073226
2-amino-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]-2-(4-phenylphenyl)ethanone
CID 117073238
2-[4-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]ethanol
CID 10039589
4-methyl-N-pyrrolidin-3-ylisoquinolin-5-amine;bis(2,2,2-trifluoroacetic acid)
CID 117073213
tert-butyl N-[(3R)-1-(4-methylisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 67245848
4-(2,3-dimethylanilino)-N,N-dimethylpiperidine-1-carboxamide
CID 83236371
N-[(3R)-1-(4-methylisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-morpholin-4-ylacetamide
CID 71030947
N-[2-[[5-chloro-2-[[(3S)-1-[(2S)-2-hydroxypropanoyl]piperidin-3-yl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide
CID 118966095
2-amino-2-(4-fluorophenyl)-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 117073179
2-fluoro-3-methyl-N-[1-[2-(1-methylpyrazol-4-yl)propanoyl]pyrrolidin-3-yl]benzamide
CID 155958350
ethyl 4-[(4-methyl-3-pyridinyl)amino]piperidine-1-carboxylate
CID 63329550
methyl 3-[(6-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71996052

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).