2-[4-chloro-7-(3-methoxyphenyl)isoquinolin-1-yl]guanidine

C17H15ClN4O — CID 21192441

IUPAC2-[4-chloro-7-(3-methoxyphenyl)isoquinolin-1-yl]guanidine
SMILESCOc1cccc(-c2ccc3c(Cl)cnc(N=C(N)N)c3c2)c1
InChIInChI=1S/C17H15ClN4O/c1-23-12-4-2-3-10(7-12)11-5-6-13-14(8-11)16(22-17(19)20)21-9-15(13)18/h2-9H,1H3,(H4,19,20,21,22)
InChIKeyXJVLWXLPNJUSJK-UHFFFAOYSA-N
MW326.79 g/mol
LogP3.47
Rot. Bonds3

About 2-[4-chloro-7-(3-methoxyphenyl)isoquinolin-1-yl]guanidine

2-[4-chloro-7-(3-methoxyphenyl)isoquinolin-1-yl]guanidine (PubChem CID 21192441) has the molecular formula C17H15ClN4O and a molecular weight of 326.79 g/mol. Its IUPAC name is 2-[4-chloro-7-(3-methoxyphenyl)isoquinolin-1-yl]guanidine.

Molecular Properties

Compound Name2-[4-chloro-7-(3-methoxyphenyl)isoquinolin-1-yl]guanidine
PubChem CID21192441
Molecular FormulaC17H15ClN4O
Molecular Weight326.79 g/mol
Exact Mass326.09
IUPAC Name2-[4-chloro-7-(3-methoxyphenyl)isoquinolin-1-yl]guanidine
SMILESCOc1cccc(-c2ccc3c(Cl)cnc(N=C(N)N)c3c2)c1
InChIInChI=1S/C17H15ClN4O/c1-23-12-4-2-3-10(7-12)11-5-6-13-14(8-11)16(22-17(19)20)21-9-15(13)18/h2-9H,1H3,(H4,19,20,21,22)
InChIKeyXJVLWXLPNJUSJK-UHFFFAOYSA-N
XLogP3.47
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.79
LogP ≤ 53.47
H-Bond Donors ≤ 52
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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Related Compounds

N-(5-Benzyloxy-isoquinolin-1-yl)-guanidine
CID 21192457
N-[4-Chloro-7-(2-methoxy-phenyl)-isoquinolin-1-yl]-guanidine
CID 9949275
N-[4-Chloro-7-(4-methoxy-phenyl)-isoquinolin-1-yl]-guanidine
CID 21192495
N-(7-Benzyloxy-isoquinolin-1-yl)-guanidine
CID 44339283
N-{5-Chloro-3-[(E)-2-(4-methoxy-phenyl)-vinyl]-pyridin-2-yl}-guanidine
CID 44298507
N-(7-Methoxy-isoquinolin-1-yl)-guanidine
CID 44339278
N-[4-Chloro-7-(5-cyano-2-methoxy-phenyl)-isoquinolin-1-yl]-guanidine
CID 44339304
N-(7-Benzo[1,3]dioxol-5-yl-4-chloro-isoquinolin-1-yl)-guanidine
CID 44339439
7-(3-Methoxyphenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid
CID 44525576
4-(4-Fluorophenyl)-7-(6-methoxy-3-pyridinyl)isoquinolin-1-amine
CID 44527393
4-(4-Fluorophenyl)-7-(3-methoxyphenyl)isoquinolin-1-amine;formic acid
CID 44527409
6-[[(3-Phenoxyphenyl)methylamino]methyl]isoquinolin-1-amine
CID 53321582

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-7-(3-methoxyphenyl)isoquinolin-1-yl]guanidine?
The IUPAC name of 2-[4-chloro-7-(3-methoxyphenyl)isoquinolin-1-yl]guanidine (CID 21192441) is 2-[4-chloro-7-(3-methoxyphenyl)isoquinolin-1-yl]guanidine.
What is the SMILES notation for 2-[4-chloro-7-(3-methoxyphenyl)isoquinolin-1-yl]guanidine?
The canonical SMILES for 2-[4-chloro-7-(3-methoxyphenyl)isoquinolin-1-yl]guanidine is COc1cccc(-c2ccc3c(Cl)cnc(N=C(N)N)c3c2)c1.
What is the InChIKey of 2-[4-chloro-7-(3-methoxyphenyl)isoquinolin-1-yl]guanidine?
The InChIKey is XJVLWXLPNJUSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O/c1-23-12-4-2-3-10(7-12)11-5-6-13-14(8-11)16(22-17(19)20)21-9-15(13)18/h2-9H,1H3,(H4,19,20,21,22).
What are the key properties of 2-[4-chloro-7-(3-methoxyphenyl)isoquinolin-1-yl]guanidine?
2-[4-chloro-7-(3-methoxyphenyl)isoquinolin-1-yl]guanidine has a molecular weight of 326.79 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-7-(3-methoxyphenyl)isoquinolin-1-yl]guanidine is sourced from PubChem (CID 21192441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).