[1-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]isoquinolin-3-yl]methanol

C16H17N3OS — CID 63837159

IUPAC[1-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]isoquinolin-3-yl]methanol
SMILESCc1ncsc1CN(C)c1nc(CO)cc2ccccc12
InChIInChI=1S/C16H17N3OS/c1-11-15(21-10-17-11)8-19(2)16-14-6-4-3-5-12(14)7-13(9-20)18-16/h3-7,10,20H,8-9H2,1-2H3
InChIKeyJVTSXVIPVKHUPC-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.13
Rot. Bonds4

About [1-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]isoquinolin-3-yl]methanol

[1-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]isoquinolin-3-yl]methanol (PubChem CID 63837159) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is [1-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]isoquinolin-3-yl]methanol.

Molecular Properties

Compound Name[1-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]isoquinolin-3-yl]methanol
PubChem CID63837159
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name[1-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]isoquinolin-3-yl]methanol
SMILESCc1ncsc1CN(C)c1nc(CO)cc2ccccc12
InChIInChI=1S/C16H17N3OS/c1-11-15(21-10-17-11)8-19(2)16-14-6-4-3-5-12(14)7-13(9-20)18-16/h3-7,10,20H,8-9H2,1-2H3
InChIKeyJVTSXVIPVKHUPC-UHFFFAOYSA-N
XLogP3.13
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]isoquinolin-3-yl]methanol?
The IUPAC name of [1-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]isoquinolin-3-yl]methanol (CID 63837159) is [1-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]isoquinolin-3-yl]methanol.
What is the SMILES notation for [1-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]isoquinolin-3-yl]methanol?
The canonical SMILES for [1-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]isoquinolin-3-yl]methanol is Cc1ncsc1CN(C)c1nc(CO)cc2ccccc12.
What is the InChIKey of [1-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]isoquinolin-3-yl]methanol?
The InChIKey is JVTSXVIPVKHUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-11-15(21-10-17-11)8-19(2)16-14-6-4-3-5-12(14)7-13(9-20)18-16/h3-7,10,20H,8-9H2,1-2H3.
What are the key properties of [1-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]isoquinolin-3-yl]methanol?
[1-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]isoquinolin-3-yl]methanol has a molecular weight of 299.40 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]isoquinolin-3-yl]methanol is sourced from PubChem (CID 63837159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).