(2S)-2-amino-1-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentan-1-one

C15H20Cl2N2O — CID 119813567

IUPAC(2S)-2-amino-1-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentan-1-one
SMILESCC(C)C[C@H](N)C(=O)N1CCc2cc(Cl)cc(Cl)c2C1
InChIInChI=1S/C15H20Cl2N2O/c1-9(2)5-14(18)15(20)19-4-3-10-6-11(16)7-13(17)12(10)8-19/h6-7,9,14H,3-5,8,18H2,1-2H3/t14-/m0/s1
InChIKeyIMUDLIGIPAJOKB-AWEZNQCLSA-N
MW315.24 g/mol
LogP3.25
Rot. Bonds3

About (2S)-2-amino-1-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentan-1-one

(2S)-2-amino-1-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentan-1-one (PubChem CID 119813567) has the molecular formula C15H20Cl2N2O and a molecular weight of 315.24 g/mol. Its IUPAC name is (2S)-2-amino-1-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentan-1-one
PubChem CID119813567
Molecular FormulaC15H20Cl2N2O
Molecular Weight315.24 g/mol
Exact Mass314.10
IUPAC Name(2S)-2-amino-1-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentan-1-one
SMILESCC(C)C[C@H](N)C(=O)N1CCc2cc(Cl)cc(Cl)c2C1
InChIInChI=1S/C15H20Cl2N2O/c1-9(2)5-14(18)15(20)19-4-3-10-6-11(16)7-13(17)12(10)8-19/h6-7,9,14H,3-5,8,18H2,1-2H3/t14-/m0/s1
InChIKeyIMUDLIGIPAJOKB-AWEZNQCLSA-N
XLogP3.25
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-2-amino-1-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentan-1-one with MolForge

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Related Compounds

2-amino-1-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpentan-1-one;hydrochloride
CID 119813552
(2S)-2-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one
CID 119747828
2-amino-4-methyl-1-pyrrolidin-1-ylpentan-1-one
CID 20500850
(2S)-2-amino-4-methyl-1-piperidin-1-ylpentan-1-one
CID 22690990
(2R)-2-amino-4-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one
CID 104921234
2-amino-4-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one
CID 114409539
4-(6,8-dichloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methylpyridin-2-one
CID 71859373
1-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119813536
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
CID 120637679
4-(2-amino-4-methylpentanoyl)-1,4-diazepan-2-one
CID 65366224
(2R)-1-(7,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropan-1-one
CID 167839462
(2S)-2-amino-1-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-4-methylpentan-1-one
CID 119768955

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentan-1-one?
The IUPAC name of (2S)-2-amino-1-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentan-1-one (CID 119813567) is (2S)-2-amino-1-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentan-1-one?
The canonical SMILES for (2S)-2-amino-1-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentan-1-one is CC(C)C[C@H](N)C(=O)N1CCc2cc(Cl)cc(Cl)c2C1.
What is the InChIKey of (2S)-2-amino-1-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentan-1-one?
The InChIKey is IMUDLIGIPAJOKB-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H20Cl2N2O/c1-9(2)5-14(18)15(20)19-4-3-10-6-11(16)7-13(17)12(10)8-19/h6-7,9,14H,3-5,8,18H2,1-2H3/t14-/m0/s1.
What are the key properties of (2S)-2-amino-1-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentan-1-one?
(2S)-2-amino-1-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentan-1-one has a molecular weight of 315.24 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentan-1-one is sourced from PubChem (CID 119813567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).