isoquinolin-1-yl-[(3S)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]methanone

C24H27N3O — CID 25296938

IUPACisoquinolin-1-yl-[(3S)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]methanone
SMILESCN(CCc1ccccc1)[C@H]1CCCN(C(=O)c2nccc3ccccc23)C1
InChIInChI=1S/C24H27N3O/c1-26(17-14-19-8-3-2-4-9-19)21-11-7-16-27(18-21)24(28)23-22-12-6-5-10-20(22)13-15-25-23/h2-6,8-10,12-13,15,21H,7,11,14,16-18H2,1H3/t21-/m0/s1
InChIKeyAXPSGLQINUPUIR-NRFANRHFSA-N
MW373.50 g/mol
LogP4.01
Rot. Bonds5

About isoquinolin-1-yl-[(3S)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]methanone

isoquinolin-1-yl-[(3S)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]methanone (PubChem CID 25296938) has the molecular formula C24H27N3O and a molecular weight of 373.50 g/mol. Its IUPAC name is isoquinolin-1-yl-[(3S)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Nameisoquinolin-1-yl-[(3S)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]methanone
PubChem CID25296938
Molecular FormulaC24H27N3O
Molecular Weight373.50 g/mol
Exact Mass373.22
IUPAC Nameisoquinolin-1-yl-[(3S)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]methanone
SMILESCN(CCc1ccccc1)[C@H]1CCCN(C(=O)c2nccc3ccccc23)C1
InChIInChI=1S/C24H27N3O/c1-26(17-14-19-8-3-2-4-9-19)21-11-7-16-27(18-21)24(28)23-22-12-6-5-10-20(22)13-15-25-23/h2-6,8-10,12-13,15,21H,7,11,14,16-18H2,1H3/t21-/m0/s1
InChIKeyAXPSGLQINUPUIR-NRFANRHFSA-N
XLogP4.01
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze isoquinolin-1-yl-[(3S)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]methanone with MolForge

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Related Compounds

[(3S)-3-hydroxypiperidin-1-yl]-isoquinolin-1-ylmethanone
CID 107224794
1-[3-[methyl(2-phenylethyl)amino]piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 45202124
1-[3-[methyl(2-phenylethyl)amino]piperidin-1-yl]-2-methylsulfanylethanone
CID 45175382
2-methyl-6-[3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]pyridazin-3-one
CID 56705502
N-[5-[(3S)-3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]-1,3-thiazol-2-yl]acetamide
CID 95713956
[(3R)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone
CID 25455767
isoquinolin-1-yl-[3-[(6-methyl-3-pyridinyl)methyl]piperidin-1-yl]methanone
CID 110103462
(3,4-dihydroxypyrrolidin-1-yl)-isoquinolin-1-ylmethanone
CID 106671738
[3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-isoquinolin-1-ylmethanone
CID 110266511
1-[3,5-dimethyl-4-[3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]-1H-pyrrol-2-yl]ethanone
CID 45199506
1-[3,5-dimethyl-4-[(3S)-3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]-1H-pyrrol-2-yl]ethanone
CID 25279549
2-(1H-benzimidazol-2-yl)-1-[3-[methyl(2-phenylethyl)amino]piperidin-1-yl]propan-1-one
CID 175919796

Frequently Asked Questions

What is the IUPAC name of isoquinolin-1-yl-[(3S)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]methanone?
The IUPAC name of isoquinolin-1-yl-[(3S)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]methanone (CID 25296938) is isoquinolin-1-yl-[(3S)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]methanone.
What is the SMILES notation for isoquinolin-1-yl-[(3S)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]methanone?
The canonical SMILES for isoquinolin-1-yl-[(3S)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]methanone is CN(CCc1ccccc1)[C@H]1CCCN(C(=O)c2nccc3ccccc23)C1.
What is the InChIKey of isoquinolin-1-yl-[(3S)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]methanone?
The InChIKey is AXPSGLQINUPUIR-NRFANRHFSA-N. The full InChI is InChI=1S/C24H27N3O/c1-26(17-14-19-8-3-2-4-9-19)21-11-7-16-27(18-21)24(28)23-22-12-6-5-10-20(22)13-15-25-23/h2-6,8-10,12-13,15,21H,7,11,14,16-18H2,1H3/t21-/m0/s1.
What are the key properties of isoquinolin-1-yl-[(3S)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]methanone?
isoquinolin-1-yl-[(3S)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]methanone has a molecular weight of 373.50 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-1-yl-[(3S)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]methanone is sourced from PubChem (CID 25296938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).