methyl (2S,5R)-2-benzyl-5-(isoquinolin-6-ylmethylamino)hexanoate

C24H28N2O2 — CID 158703448

IUPACmethyl (2S,5R)-2-benzyl-5-(isoquinolin-6-ylmethylamino)hexanoate
SMILESCOC(=O)[C@@H](CC[C@@H](C)NCc1ccc2cnccc2c1)Cc1ccccc1
InChIInChI=1S/C24H28N2O2/c1-18(26-16-20-9-11-23-17-25-13-12-21(23)15-20)8-10-22(24(27)28-2)14-19-6-4-3-5-7-19/h3-7,9,11-13,15,17-18,22,26H,8,10,14,16H2,1-2H3/t18-,22+/m1/s1
InChIKeyLJDMCNAPQDYBPM-GCJKJVERSA-N
MW376.50 g/mol
LogP4.53
Rot. Bonds9

About methyl (2S,5R)-2-benzyl-5-(isoquinolin-6-ylmethylamino)hexanoate

methyl (2S,5R)-2-benzyl-5-(isoquinolin-6-ylmethylamino)hexanoate (PubChem CID 158703448) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is methyl (2S,5R)-2-benzyl-5-(isoquinolin-6-ylmethylamino)hexanoate.

Molecular Properties

Compound Namemethyl (2S,5R)-2-benzyl-5-(isoquinolin-6-ylmethylamino)hexanoate
PubChem CID158703448
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Namemethyl (2S,5R)-2-benzyl-5-(isoquinolin-6-ylmethylamino)hexanoate
SMILESCOC(=O)[C@@H](CC[C@@H](C)NCc1ccc2cnccc2c1)Cc1ccccc1
InChIInChI=1S/C24H28N2O2/c1-18(26-16-20-9-11-23-17-25-13-12-21(23)15-20)8-10-22(24(27)28-2)14-19-6-4-3-5-7-19/h3-7,9,11-13,15,17-18,22,26H,8,10,14,16H2,1-2H3/t18-,22+/m1/s1
InChIKeyLJDMCNAPQDYBPM-GCJKJVERSA-N
XLogP4.53
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-2-benzyl-5-(isoquinolin-6-ylmethylamino)hexanoic acid
CID 158703446
(5R)-2-benzyl-5-(isoquinolin-6-ylmethylamino)hexanoic acid;methane
CID 159572075
methyl (2S)-2-(isoquinolin-6-ylmethylamino)propanoate
CID 107037943
(1R,6R)-6-(isoquinolin-6-ylmethylamino)-1-phenylheptan-1-ol;hydrochloride
CID 158232462
(2R)-N-(isoquinolin-6-ylmethyl)-6-(4-phenylphenyl)hexan-2-amine
CID 159200928
N-(isoquinolin-6-ylmethyl)heptan-2-amine
CID 107037843
(2R)-N-(isoquinolin-6-ylmethyl)nonan-2-amine
CID 160577126
(6R)-4-amino-6-(isoquinolin-6-ylmethylamino)-2-phenylheptan-2-ol
CID 157134711
2-(isoquinolin-6-ylmethylamino)-4-methylpentanoic acid
CID 107038218
(2R)-6-[4-(2-aminoethyl)phenyl]-N-(isoquinolin-6-ylmethyl)hexan-2-amine
CID 158414323
(2R)-6-(3-fluorophenyl)-N-(isoquinolin-6-ylmethyl)hexan-2-amine;hydrochloride
CID 159382135
(1S,5R)-1-(4-fluorophenyl)-5-(isoquinolin-6-ylmethylamino)hexan-1-ol
CID 157353880

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5R)-2-benzyl-5-(isoquinolin-6-ylmethylamino)hexanoate?
The IUPAC name of methyl (2S,5R)-2-benzyl-5-(isoquinolin-6-ylmethylamino)hexanoate (CID 158703448) is methyl (2S,5R)-2-benzyl-5-(isoquinolin-6-ylmethylamino)hexanoate.
What is the SMILES notation for methyl (2S,5R)-2-benzyl-5-(isoquinolin-6-ylmethylamino)hexanoate?
The canonical SMILES for methyl (2S,5R)-2-benzyl-5-(isoquinolin-6-ylmethylamino)hexanoate is COC(=O)[C@@H](CC[C@@H](C)NCc1ccc2cnccc2c1)Cc1ccccc1.
What is the InChIKey of methyl (2S,5R)-2-benzyl-5-(isoquinolin-6-ylmethylamino)hexanoate?
The InChIKey is LJDMCNAPQDYBPM-GCJKJVERSA-N. The full InChI is InChI=1S/C24H28N2O2/c1-18(26-16-20-9-11-23-17-25-13-12-21(23)15-20)8-10-22(24(27)28-2)14-19-6-4-3-5-7-19/h3-7,9,11-13,15,17-18,22,26H,8,10,14,16H2,1-2H3/t18-,22+/m1/s1.
What are the key properties of methyl (2S,5R)-2-benzyl-5-(isoquinolin-6-ylmethylamino)hexanoate?
methyl (2S,5R)-2-benzyl-5-(isoquinolin-6-ylmethylamino)hexanoate has a molecular weight of 376.50 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5R)-2-benzyl-5-(isoquinolin-6-ylmethylamino)hexanoate is sourced from PubChem (CID 158703448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).