(1R,6R)-6-(isoquinolin-6-ylmethylamino)-1-phenylheptan-1-ol;hydrochloride

C23H29ClN2O — CID 158232462

IUPAC(1R,6R)-6-(isoquinolin-6-ylmethylamino)-1-phenylheptan-1-ol;hydrochloride
SMILESC[C@H](CCCC[C@@H](O)c1ccccc1)NCc1ccc2cnccc2c1.Cl
InChIInChI=1S/C23H28N2O.ClH/c1-18(7-5-6-10-23(26)20-8-3-2-4-9-20)25-16-19-11-12-22-17-24-14-13-21(22)15-19;/h2-4,8-9,11-15,17-18,23,25-26H,5-7,10,16H2,1H3;1H/t18-,23-;/m1./s1
InChIKeyFLOJAWFDRNJJAA-DOTFVSGYSA-N
MW384.95 g/mol
LogP5.43
Rot. Bonds9

About (1R,6R)-6-(isoquinolin-6-ylmethylamino)-1-phenylheptan-1-ol;hydrochloride

(1R,6R)-6-(isoquinolin-6-ylmethylamino)-1-phenylheptan-1-ol;hydrochloride (PubChem CID 158232462) has the molecular formula C23H29ClN2O and a molecular weight of 384.95 g/mol. Its IUPAC name is (1R,6R)-6-(isoquinolin-6-ylmethylamino)-1-phenylheptan-1-ol;hydrochloride.

Molecular Properties

Compound Name(1R,6R)-6-(isoquinolin-6-ylmethylamino)-1-phenylheptan-1-ol;hydrochloride
PubChem CID158232462
Molecular FormulaC23H29ClN2O
Molecular Weight384.95 g/mol
Exact Mass384.20
IUPAC Name(1R,6R)-6-(isoquinolin-6-ylmethylamino)-1-phenylheptan-1-ol;hydrochloride
SMILESC[C@H](CCCC[C@@H](O)c1ccccc1)NCc1ccc2cnccc2c1.Cl
InChIInChI=1S/C23H28N2O.ClH/c1-18(7-5-6-10-23(26)20-8-3-2-4-9-20)25-16-19-11-12-22-17-24-14-13-21(22)15-19;/h2-4,8-9,11-15,17-18,23,25-26H,5-7,10,16H2,1H3;1H/t18-,23-;/m1./s1
InChIKeyFLOJAWFDRNJJAA-DOTFVSGYSA-N
XLogP5.43
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.95
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1S,5R)-1-(4-fluorophenyl)-5-(isoquinolin-6-ylmethylamino)hexan-1-ol
CID 157353880
N-(isoquinolin-6-ylmethyl)heptan-2-amine
CID 107037843
(2R)-N-(isoquinolin-6-ylmethyl)-6-(4-phenylphenyl)hexan-2-amine
CID 159200928
(2R)-N-(isoquinolin-6-ylmethyl)nonan-2-amine
CID 160577126
(2R)-6-(3-fluorophenyl)-N-(isoquinolin-6-ylmethyl)hexan-2-amine;hydrochloride
CID 159382135
(2R)-6-[4-(2-aminoethyl)phenyl]-N-(isoquinolin-6-ylmethyl)hexan-2-amine
CID 158414323
(2S,5R)-2-benzyl-5-(isoquinolin-6-ylmethylamino)hexanoic acid
CID 158703446
(5R)-2-benzyl-5-(isoquinolin-6-ylmethylamino)hexanoic acid;methane
CID 159572075
(2R)-N-(isoquinolin-6-ylmethyl)-6-(1,2-thiazol-3-yl)hexan-2-amine
CID 157247655
(2R)-N-(isoquinolin-6-ylmethyl)-6-thiophen-3-ylhexan-2-amine
CID 159499848
methyl (2S,5R)-2-benzyl-5-(isoquinolin-6-ylmethylamino)hexanoate
CID 158703448
3-[1-(isoquinolin-6-ylmethylamino)ethyl]phenol
CID 107037984

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-6-(isoquinolin-6-ylmethylamino)-1-phenylheptan-1-ol;hydrochloride?
The IUPAC name of (1R,6R)-6-(isoquinolin-6-ylmethylamino)-1-phenylheptan-1-ol;hydrochloride (CID 158232462) is (1R,6R)-6-(isoquinolin-6-ylmethylamino)-1-phenylheptan-1-ol;hydrochloride.
What is the SMILES notation for (1R,6R)-6-(isoquinolin-6-ylmethylamino)-1-phenylheptan-1-ol;hydrochloride?
The canonical SMILES for (1R,6R)-6-(isoquinolin-6-ylmethylamino)-1-phenylheptan-1-ol;hydrochloride is C[C@H](CCCC[C@@H](O)c1ccccc1)NCc1ccc2cnccc2c1.Cl.
What is the InChIKey of (1R,6R)-6-(isoquinolin-6-ylmethylamino)-1-phenylheptan-1-ol;hydrochloride?
The InChIKey is FLOJAWFDRNJJAA-DOTFVSGYSA-N. The full InChI is InChI=1S/C23H28N2O.ClH/c1-18(7-5-6-10-23(26)20-8-3-2-4-9-20)25-16-19-11-12-22-17-24-14-13-21(22)15-19;/h2-4,8-9,11-15,17-18,23,25-26H,5-7,10,16H2,1H3;1H/t18-,23-;/m1./s1.
What are the key properties of (1R,6R)-6-(isoquinolin-6-ylmethylamino)-1-phenylheptan-1-ol;hydrochloride?
(1R,6R)-6-(isoquinolin-6-ylmethylamino)-1-phenylheptan-1-ol;hydrochloride has a molecular weight of 384.95 g/mol, XLogP of 5.43, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-6-(isoquinolin-6-ylmethylamino)-1-phenylheptan-1-ol;hydrochloride is sourced from PubChem (CID 158232462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).