2-[4-chloro-7-[hydroxy(phenyl)methyl]isoquinolin-1-yl]guanidine

C17H15ClN4O — CID 21192466

IUPAC2-[4-chloro-7-[hydroxy(phenyl)methyl]isoquinolin-1-yl]guanidine
SMILESNC(N)=Nc1ncc(Cl)c2ccc(C(O)c3ccccc3)cc12
InChIInChI=1S/C17H15ClN4O/c18-14-9-21-16(22-17(19)20)13-8-11(6-7-12(13)14)15(23)10-4-2-1-3-5-10/h1-9,15,23H,(H4,19,20,21,22)
InChIKeyYQIZHNTYJAUADB-UHFFFAOYSA-N
MW326.79 g/mol
LogP2.87
Rot. Bonds3

About 2-[4-chloro-7-[hydroxy(phenyl)methyl]isoquinolin-1-yl]guanidine

2-[4-chloro-7-[hydroxy(phenyl)methyl]isoquinolin-1-yl]guanidine (PubChem CID 21192466) has the molecular formula C17H15ClN4O and a molecular weight of 326.79 g/mol. Its IUPAC name is 2-[4-chloro-7-[hydroxy(phenyl)methyl]isoquinolin-1-yl]guanidine.

Molecular Properties

Compound Name2-[4-chloro-7-[hydroxy(phenyl)methyl]isoquinolin-1-yl]guanidine
PubChem CID21192466
Molecular FormulaC17H15ClN4O
Molecular Weight326.79 g/mol
Exact Mass326.09
IUPAC Name2-[4-chloro-7-[hydroxy(phenyl)methyl]isoquinolin-1-yl]guanidine
SMILESNC(N)=Nc1ncc(Cl)c2ccc(C(O)c3ccccc3)cc12
InChIInChI=1S/C17H15ClN4O/c18-14-9-21-16(22-17(19)20)13-8-11(6-7-12(13)14)15(23)10-4-2-1-3-5-10/h1-9,15,23H,(H4,19,20,21,22)
InChIKeyYQIZHNTYJAUADB-UHFFFAOYSA-N
XLogP2.87
TPSA97.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.79
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-7-[hydroxy(phenyl)methyl]isoquinolin-1-yl]guanidine?
The IUPAC name of 2-[4-chloro-7-[hydroxy(phenyl)methyl]isoquinolin-1-yl]guanidine (CID 21192466) is 2-[4-chloro-7-[hydroxy(phenyl)methyl]isoquinolin-1-yl]guanidine.
What is the SMILES notation for 2-[4-chloro-7-[hydroxy(phenyl)methyl]isoquinolin-1-yl]guanidine?
The canonical SMILES for 2-[4-chloro-7-[hydroxy(phenyl)methyl]isoquinolin-1-yl]guanidine is NC(N)=Nc1ncc(Cl)c2ccc(C(O)c3ccccc3)cc12.
What is the InChIKey of 2-[4-chloro-7-[hydroxy(phenyl)methyl]isoquinolin-1-yl]guanidine?
The InChIKey is YQIZHNTYJAUADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O/c18-14-9-21-16(22-17(19)20)13-8-11(6-7-12(13)14)15(23)10-4-2-1-3-5-10/h1-9,15,23H,(H4,19,20,21,22).
What are the key properties of 2-[4-chloro-7-[hydroxy(phenyl)methyl]isoquinolin-1-yl]guanidine?
2-[4-chloro-7-[hydroxy(phenyl)methyl]isoquinolin-1-yl]guanidine has a molecular weight of 326.79 g/mol, XLogP of 2.87, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-7-[hydroxy(phenyl)methyl]isoquinolin-1-yl]guanidine is sourced from PubChem (CID 21192466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).