(2S)-2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methylpentanamide;dihydrochloride

C17H29Cl2N3O — CID 119850141

IUPAC(2S)-2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methylpentanamide;dihydrochloride
SMILESCC(C)C[C@H](N)C(=O)NCCN1CCc2ccccc2C1.Cl.Cl
InChIInChI=1S/C17H27N3O.2ClH/c1-13(2)11-16(18)17(21)19-8-10-20-9-7-14-5-3-4-6-15(14)12-20;;/h3-6,13,16H,7-12,18H2,1-2H3,(H,19,21);2*1H/t16-;;/m0../s1
InChIKeyOHDZUDHPJYXWTG-SQKCAUCHSA-N
MW362.35 g/mol
LogP2.38
Rot. Bonds6

About (2S)-2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methylpentanamide;dihydrochloride

(2S)-2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methylpentanamide;dihydrochloride (PubChem CID 119850141) has the molecular formula C17H29Cl2N3O and a molecular weight of 362.35 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methylpentanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methylpentanamide;dihydrochloride
PubChem CID119850141
Molecular FormulaC17H29Cl2N3O
Molecular Weight362.35 g/mol
Exact Mass361.17
IUPAC Name(2S)-2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methylpentanamide;dihydrochloride
SMILESCC(C)C[C@H](N)C(=O)NCCN1CCc2ccccc2C1.Cl.Cl
InChIInChI=1S/C17H27N3O.2ClH/c1-13(2)11-16(18)17(21)19-8-10-20-9-7-14-5-3-4-6-15(14)12-20;;/h3-6,13,16H,7-12,18H2,1-2H3,(H,19,21);2*1H/t16-;;/m0../s1
InChIKeyOHDZUDHPJYXWTG-SQKCAUCHSA-N
XLogP2.38
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methylpentanamide;dihydrochloride with MolForge

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Related Compounds

3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylbutanamide
CID 120502990
3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-3-phenylpropanamide;dihydrochloride
CID 119850097
(2S)-2-amino-4-methyl-N-(2-pyrrolidin-1-ylethyl)pentanamide;dihydrochloride
CID 119834347
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
CID 39568678
2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-phenylacetamide;dihydrochloride
CID 119851308
(2R)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid
CID 142349412
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-hydroxy-2-phenylacetamide
CID 111536531
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-phenylmethoxypropanamide
CID 47028899
4-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]pentanamide
CID 120564700
(2S)-2-amino-4-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pentanamide
CID 119902328
2-chloro-N-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-1-oxopropan-2-yl]benzamide
CID 51113341
(2S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide
CID 97274088

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methylpentanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methylpentanamide;dihydrochloride (CID 119850141) is (2S)-2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methylpentanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methylpentanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methylpentanamide;dihydrochloride is CC(C)C[C@H](N)C(=O)NCCN1CCc2ccccc2C1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methylpentanamide;dihydrochloride?
The InChIKey is OHDZUDHPJYXWTG-SQKCAUCHSA-N. The full InChI is InChI=1S/C17H27N3O.2ClH/c1-13(2)11-16(18)17(21)19-8-10-20-9-7-14-5-3-4-6-15(14)12-20;;/h3-6,13,16H,7-12,18H2,1-2H3,(H,19,21);2*1H/t16-;;/m0../s1.
What are the key properties of (2S)-2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methylpentanamide;dihydrochloride?
(2S)-2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methylpentanamide;dihydrochloride has a molecular weight of 362.35 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methylpentanamide;dihydrochloride is sourced from PubChem (CID 119850141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).