8-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]isoquinolin-7-ol

C19H17N3OS — CID 17496006

IUPAC8-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]isoquinolin-7-ol
SMILESCN(Cc1nc2ccccc2s1)Cc1c(O)ccc2ccncc12
InChIInChI=1S/C19H17N3OS/c1-22(12-19-21-16-4-2-3-5-18(16)24-19)11-15-14-10-20-9-8-13(14)6-7-17(15)23/h2-10,23H,11-12H2,1H3
InChIKeyQGHYFTIPCZPOHH-UHFFFAOYSA-N
MW335.43 g/mol
LogP4.18
Rot. Bonds4

About 8-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]isoquinolin-7-ol

8-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]isoquinolin-7-ol (PubChem CID 17496006) has the molecular formula C19H17N3OS and a molecular weight of 335.43 g/mol. Its IUPAC name is 8-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]isoquinolin-7-ol.

Molecular Properties

Compound Name8-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]isoquinolin-7-ol
PubChem CID17496006
Molecular FormulaC19H17N3OS
Molecular Weight335.43 g/mol
Exact Mass335.11
IUPAC Name8-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]isoquinolin-7-ol
SMILESCN(Cc1nc2ccccc2s1)Cc1c(O)ccc2ccncc12
InChIInChI=1S/C19H17N3OS/c1-22(12-19-21-16-4-2-3-5-18(16)24-19)11-15-14-10-20-9-8-13(14)6-7-17(15)23/h2-10,23H,11-12H2,1H3
InChIKeyQGHYFTIPCZPOHH-UHFFFAOYSA-N
XLogP4.18
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]isoquinolin-7-ol?
The IUPAC name of 8-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]isoquinolin-7-ol (CID 17496006) is 8-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]isoquinolin-7-ol.
What is the SMILES notation for 8-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]isoquinolin-7-ol?
The canonical SMILES for 8-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]isoquinolin-7-ol is CN(Cc1nc2ccccc2s1)Cc1c(O)ccc2ccncc12.
What is the InChIKey of 8-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]isoquinolin-7-ol?
The InChIKey is QGHYFTIPCZPOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3OS/c1-22(12-19-21-16-4-2-3-5-18(16)24-19)11-15-14-10-20-9-8-13(14)6-7-17(15)23/h2-10,23H,11-12H2,1H3.
What are the key properties of 8-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]isoquinolin-7-ol?
8-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]isoquinolin-7-ol has a molecular weight of 335.43 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]isoquinolin-7-ol is sourced from PubChem (CID 17496006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).