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

C18H23N3O2 — CID 117073226

IUPAC(2S)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]propan-1-one
SMILESCc1cncc2cccc(NC3CCCN(C(=O)[C@H](C)O)C3)c12
InChIInChI=1S/C18H23N3O2/c1-12-9-19-10-14-5-3-7-16(17(12)14)20-15-6-4-8-21(11-15)18(23)13(2)22/h3,5,7,9-10,13,15,20,22H,4,6,8,11H2,1-2H3/t13-,15?/m0/s1
InChIKeyYLWHAKKFCWXPCO-CFMCSPIPSA-N
MW313.40 g/mol
LogP2.33
Rot. Bonds3

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

(2S)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]propan-1-one (PubChem CID 117073226) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is (2S)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]propan-1-one
PubChem CID117073226
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name(2S)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]propan-1-one
SMILESCc1cncc2cccc(NC3CCCN(C(=O)[C@H](C)O)C3)c12
InChIInChI=1S/C18H23N3O2/c1-12-9-19-10-14-5-3-7-16(17(12)14)20-15-6-4-8-21(11-15)18(23)13(2)22/h3,5,7,9-10,13,15,20,22H,4,6,8,11H2,1-2H3/t13-,15?/m0/s1
InChIKeyYLWHAKKFCWXPCO-CFMCSPIPSA-N
XLogP2.33
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2S)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]pyrrolidin-1-yl]propan-1-one
CID 117073216
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
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-methyl-1-[(3R)-3-(pyrazin-2-ylamino)piperidin-1-yl]propan-1-one
CID 125437337
tert-butyl 3-[(4-methyl-3-pyridinyl)amino]piperidine-1-carboxylate
CID 63329515
1-(3-anilinopiperidin-1-yl)-2-cyclopropylpropan-1-one
CID 136516150
3-(methylamino)-N-naphthalen-1-ylpiperidine-1-carboxamide
CID 62536380
(3R)-3-(methylamino)-N-(2-methylphenyl)piperidine-1-carboxamide;hydrochloride
CID 172646427
2-methyl-1-[(3S)-3-(6-methyl-2-pyridinyl)piperidin-1-yl]propan-1-one
CID 95821462
[3-(4-propan-2-ylanilino)piperidin-1-yl]-pyridin-3-ylmethanone
CID 24817805
2-methyl-N-[3-methyl-1-[3-(methylamino)piperidin-1-yl]-1-oxobutan-2-yl]benzamide
CID 119489416

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]propan-1-one (CID 117073226) is (2S)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]propan-1-one is Cc1cncc2cccc(NC3CCCN(C(=O)[C@H](C)O)C3)c12.
What is the InChIKey of (2S)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]propan-1-one?
The InChIKey is YLWHAKKFCWXPCO-CFMCSPIPSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-12-9-19-10-14-5-3-7-16(17(12)14)20-15-6-4-8-21(11-15)18(23)13(2)22/h3,5,7,9-10,13,15,20,22H,4,6,8,11H2,1-2H3/t13-,15?/m0/s1.
What are the key properties of (2S)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]propan-1-one?
(2S)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]propan-1-one has a molecular weight of 313.40 g/mol, XLogP of 2.33, 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]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 117073226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).