(2S,4S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride

C18H28ClN3O — CID 120632475

IUPAC(2S,4S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)NCCN2CCc3ccccc3C2)CCN1.Cl
InChIInChI=1S/C18H27N3O.ClH/c1-14-12-16(6-8-19-14)18(22)20-9-11-21-10-7-15-4-2-3-5-17(15)13-21;/h2-5,14,16,19H,6-13H2,1H3,(H,20,22);1H/t14-,16-;/m0./s1
InChIKeyZPURHQVYQQIAFS-DMLYUBSXSA-N
MW337.90 g/mol
LogP1.97
Rot. Bonds4

About (2S,4S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride

(2S,4S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride (PubChem CID 120632475) has the molecular formula C18H28ClN3O and a molecular weight of 337.90 g/mol. Its IUPAC name is (2S,4S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
PubChem CID120632475
Molecular FormulaC18H28ClN3O
Molecular Weight337.90 g/mol
Exact Mass337.19
IUPAC Name(2S,4S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)NCCN2CCc3ccccc3C2)CCN1.Cl
InChIInChI=1S/C18H27N3O.ClH/c1-14-12-16(6-8-19-14)18(22)20-9-11-21-10-7-15-4-2-3-5-17(15)13-21;/h2-5,14,16,19H,6-13H2,1H3,(H,20,22);1H/t14-,16-;/m0./s1
InChIKeyZPURHQVYQQIAFS-DMLYUBSXSA-N
XLogP1.97
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.90
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,4S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride with MolForge

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pyrrolidine-3-carboxamide
CID 119850140
3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclopentane-1-carboxamide
CID 119850090
(2S,4S)-N-[2-(azepan-1-yl)ethyl]-2-methylpiperidine-4-carboxamide
CID 120632718
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidine-2-carboxamide
CID 119850094
(2S,4S)-N-(2,3-dihydro-1H-inden-1-ylmethyl)-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120632479
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
CID 39568678
1,3-dihydroisoindol-2-yl-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120631484
(2S,3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51886615
(2R,3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51886614
(2S,4S)-2-methyl-N-(2-phenoxyethyl)piperidine-4-carboxamide
CID 120617690
(2S,4S)-N-[2-(2,6-dichlorophenyl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120625296
(2S,4S)-N-benzyl-2-methylpiperidine-4-carboxamide
CID 120616011

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride (CID 120632475) is (2S,4S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride is C[C@H]1C[C@@H](C(=O)NCCN2CCc3ccccc3C2)CCN1.Cl.
What is the InChIKey of (2S,4S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The InChIKey is ZPURHQVYQQIAFS-DMLYUBSXSA-N. The full InChI is InChI=1S/C18H27N3O.ClH/c1-14-12-16(6-8-19-14)18(22)20-9-11-21-10-7-15-4-2-3-5-17(15)13-21;/h2-5,14,16,19H,6-13H2,1H3,(H,20,22);1H/t14-,16-;/m0./s1.
What are the key properties of (2S,4S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
(2S,4S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride has a molecular weight of 337.90 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 120632475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).