(6R)-2-(1,3-benzothiazol-5-yl)-6-(isoquinolin-6-ylmethylamino)heptan-2-ol;hydrochloride

C24H28ClN3OS — CID 161443230

IUPAC(6R)-2-(1,3-benzothiazol-5-yl)-6-(isoquinolin-6-ylmethylamino)heptan-2-ol;hydrochloride
SMILESC[C@H](CCCC(C)(O)c1ccc2scnc2c1)NCc1ccc2cnccc2c1.Cl
InChIInChI=1S/C24H27N3OS.ClH/c1-17(26-14-18-5-6-20-15-25-11-9-19(20)12-18)4-3-10-24(2,28)21-7-8-23-22(13-21)27-16-29-23;/h5-9,11-13,15-17,26,28H,3-4,10,14H2,1-2H3;1H/t17-,24?;/m1./s1
InChIKeyMHDAILMMLMIUQT-BDCCOGIESA-N
MW442.03 g/mol
LogP5.82
Rot. Bonds8

About (6R)-2-(1,3-benzothiazol-5-yl)-6-(isoquinolin-6-ylmethylamino)heptan-2-ol;hydrochloride

(6R)-2-(1,3-benzothiazol-5-yl)-6-(isoquinolin-6-ylmethylamino)heptan-2-ol;hydrochloride (PubChem CID 161443230) has the molecular formula C24H28ClN3OS and a molecular weight of 442.03 g/mol. Its IUPAC name is (6R)-2-(1,3-benzothiazol-5-yl)-6-(isoquinolin-6-ylmethylamino)heptan-2-ol;hydrochloride.

Molecular Properties

Compound Name(6R)-2-(1,3-benzothiazol-5-yl)-6-(isoquinolin-6-ylmethylamino)heptan-2-ol;hydrochloride
PubChem CID161443230
Molecular FormulaC24H28ClN3OS
Molecular Weight442.03 g/mol
Exact Mass441.16
IUPAC Name(6R)-2-(1,3-benzothiazol-5-yl)-6-(isoquinolin-6-ylmethylamino)heptan-2-ol;hydrochloride
SMILESC[C@H](CCCC(C)(O)c1ccc2scnc2c1)NCc1ccc2cnccc2c1.Cl
InChIInChI=1S/C24H27N3OS.ClH/c1-17(26-14-18-5-6-20-15-25-11-9-19(20)12-18)4-3-10-24(2,28)21-7-8-23-22(13-21)27-16-29-23;/h5-9,11-13,15-17,26,28H,3-4,10,14H2,1-2H3;1H/t17-,24?;/m1./s1
InChIKeyMHDAILMMLMIUQT-BDCCOGIESA-N
XLogP5.82
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.03
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6R)-2-(1,3-benzothiazol-5-yl)-6-(isoquinolin-6-ylmethylamino)heptan-2-ol;hydrochloride with MolForge

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Related Compounds

(6R)-2-(1H-indazol-5-yl)-6-(isoquinolin-6-ylmethylamino)heptan-2-ol
CID 161001585
N-(isoquinolin-6-ylmethyl)heptan-2-amine
CID 107037843
(2R)-N-(isoquinolin-6-ylmethyl)nonan-2-amine
CID 160577126
(1R,6R)-6-(isoquinolin-6-ylmethylamino)-1-phenylheptan-1-ol;hydrochloride
CID 158232462
(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
(1S,5R)-1-(4-fluorophenyl)-5-(isoquinolin-6-ylmethylamino)hexan-1-ol
CID 157353880
(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
(2R)-N-(isoquinolin-6-ylmethyl)-6-(4-phenylphenyl)hexan-2-amine
CID 159200928
(2R)-6-(3-fluorophenyl)-N-(isoquinolin-6-ylmethyl)hexan-2-amine;hydrochloride
CID 159382135
(2S,5R)-2-benzyl-5-(isoquinolin-6-ylmethylamino)hexanoic acid
CID 158703446

Frequently Asked Questions

What is the IUPAC name of (6R)-2-(1,3-benzothiazol-5-yl)-6-(isoquinolin-6-ylmethylamino)heptan-2-ol;hydrochloride?
The IUPAC name of (6R)-2-(1,3-benzothiazol-5-yl)-6-(isoquinolin-6-ylmethylamino)heptan-2-ol;hydrochloride (CID 161443230) is (6R)-2-(1,3-benzothiazol-5-yl)-6-(isoquinolin-6-ylmethylamino)heptan-2-ol;hydrochloride.
What is the SMILES notation for (6R)-2-(1,3-benzothiazol-5-yl)-6-(isoquinolin-6-ylmethylamino)heptan-2-ol;hydrochloride?
The canonical SMILES for (6R)-2-(1,3-benzothiazol-5-yl)-6-(isoquinolin-6-ylmethylamino)heptan-2-ol;hydrochloride is C[C@H](CCCC(C)(O)c1ccc2scnc2c1)NCc1ccc2cnccc2c1.Cl.
What is the InChIKey of (6R)-2-(1,3-benzothiazol-5-yl)-6-(isoquinolin-6-ylmethylamino)heptan-2-ol;hydrochloride?
The InChIKey is MHDAILMMLMIUQT-BDCCOGIESA-N. The full InChI is InChI=1S/C24H27N3OS.ClH/c1-17(26-14-18-5-6-20-15-25-11-9-19(20)12-18)4-3-10-24(2,28)21-7-8-23-22(13-21)27-16-29-23;/h5-9,11-13,15-17,26,28H,3-4,10,14H2,1-2H3;1H/t17-,24?;/m1./s1.
What are the key properties of (6R)-2-(1,3-benzothiazol-5-yl)-6-(isoquinolin-6-ylmethylamino)heptan-2-ol;hydrochloride?
(6R)-2-(1,3-benzothiazol-5-yl)-6-(isoquinolin-6-ylmethylamino)heptan-2-ol;hydrochloride has a molecular weight of 442.03 g/mol, XLogP of 5.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-(1,3-benzothiazol-5-yl)-6-(isoquinolin-6-ylmethylamino)heptan-2-ol;hydrochloride is sourced from PubChem (CID 161443230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).