(2S,5R)-2-benzyl-5-(isoquinolin-6-ylmethylamino)hexanoic acid

C23H26N2O2 — CID 158703446

IUPAC(2S,5R)-2-benzyl-5-(isoquinolin-6-ylmethylamino)hexanoic acid
SMILESC[C@H](CC[C@@H](Cc1ccccc1)C(=O)O)NCc1ccc2cnccc2c1
InChIInChI=1S/C23H26N2O2/c1-17(7-9-21(23(26)27)13-18-5-3-2-4-6-18)25-15-19-8-10-22-16-24-12-11-20(22)14-19/h2-6,8,10-12,14,16-17,21,25H,7,9,13,15H2,1H3,(H,26,27)/t17-,21+/m1/s1
InChIKeyVJTJCFLDSRSEAV-UTKZUKDTSA-N
MW362.47 g/mol
LogP4.44
Rot. Bonds9

About (2S,5R)-2-benzyl-5-(isoquinolin-6-ylmethylamino)hexanoic acid

(2S,5R)-2-benzyl-5-(isoquinolin-6-ylmethylamino)hexanoic acid (PubChem CID 158703446) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is (2S,5R)-2-benzyl-5-(isoquinolin-6-ylmethylamino)hexanoic acid.

Molecular Properties

Compound Name(2S,5R)-2-benzyl-5-(isoquinolin-6-ylmethylamino)hexanoic acid
PubChem CID158703446
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name(2S,5R)-2-benzyl-5-(isoquinolin-6-ylmethylamino)hexanoic acid
SMILESC[C@H](CC[C@@H](Cc1ccccc1)C(=O)O)NCc1ccc2cnccc2c1
InChIInChI=1S/C23H26N2O2/c1-17(7-9-21(23(26)27)13-18-5-3-2-4-6-18)25-15-19-8-10-22-16-24-12-11-20(22)14-19/h2-6,8,10-12,14,16-17,21,25H,7,9,13,15H2,1H3,(H,26,27)/t17-,21+/m1/s1
InChIKeyVJTJCFLDSRSEAV-UTKZUKDTSA-N
XLogP4.44
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(5R)-2-benzyl-5-(isoquinolin-6-ylmethylamino)hexanoic acid;methane
CID 159572075
methyl (2S,5R)-2-benzyl-5-(isoquinolin-6-ylmethylamino)hexanoate
CID 158703448
(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
2-(isoquinolin-6-ylmethylamino)-4-methylpentanoic acid
CID 107038218
N-(isoquinolin-6-ylmethyl)heptan-2-amine
CID 107037843
(2R)-N-(isoquinolin-6-ylmethyl)nonan-2-amine
CID 160577126
methyl (2S)-2-(isoquinolin-6-ylmethylamino)propanoate
CID 107037943
2-[(isoquinolin-7-ylmethylamino)methyl]butanoic acid
CID 166265909
(2R)-6-(3-fluorophenyl)-N-(isoquinolin-6-ylmethyl)hexan-2-amine;hydrochloride
CID 159382135
(6R)-4-amino-6-(isoquinolin-6-ylmethylamino)-2-phenylheptan-2-ol
CID 157134711
(2R)-6-[4-(2-aminoethyl)phenyl]-N-(isoquinolin-6-ylmethyl)hexan-2-amine
CID 158414323

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-benzyl-5-(isoquinolin-6-ylmethylamino)hexanoic acid?
The IUPAC name of (2S,5R)-2-benzyl-5-(isoquinolin-6-ylmethylamino)hexanoic acid (CID 158703446) is (2S,5R)-2-benzyl-5-(isoquinolin-6-ylmethylamino)hexanoic acid.
What is the SMILES notation for (2S,5R)-2-benzyl-5-(isoquinolin-6-ylmethylamino)hexanoic acid?
The canonical SMILES for (2S,5R)-2-benzyl-5-(isoquinolin-6-ylmethylamino)hexanoic acid is C[C@H](CC[C@@H](Cc1ccccc1)C(=O)O)NCc1ccc2cnccc2c1.
What is the InChIKey of (2S,5R)-2-benzyl-5-(isoquinolin-6-ylmethylamino)hexanoic acid?
The InChIKey is VJTJCFLDSRSEAV-UTKZUKDTSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-17(7-9-21(23(26)27)13-18-5-3-2-4-6-18)25-15-19-8-10-22-16-24-12-11-20(22)14-19/h2-6,8,10-12,14,16-17,21,25H,7,9,13,15H2,1H3,(H,26,27)/t17-,21+/m1/s1.
What are the key properties of (2S,5R)-2-benzyl-5-(isoquinolin-6-ylmethylamino)hexanoic acid?
(2S,5R)-2-benzyl-5-(isoquinolin-6-ylmethylamino)hexanoic acid has a molecular weight of 362.47 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-benzyl-5-(isoquinolin-6-ylmethylamino)hexanoic acid is sourced from PubChem (CID 158703446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).