6-chloro-4-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine

C20H15ClN4 — CID 134264374

IUPAC6-chloro-4-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine
SMILESNc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C2=NCCN2)cc1
InChIInChI=1S/C20H15ClN4/c21-16-7-6-15-12-25-19(22)17(18(15)11-16)8-3-13-1-4-14(5-2-13)20-23-9-10-24-20/h1-2,4-7,11-12H,9-10H2,(H2,22,25)(H,23,24)
InChIKeyHLJKGYAKBXNVDB-UHFFFAOYSA-N
MW346.82 g/mol
LogP3.22
Rot. Bonds1

About 6-chloro-4-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine

6-chloro-4-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine (PubChem CID 134264374) has the molecular formula C20H15ClN4 and a molecular weight of 346.82 g/mol. Its IUPAC name is 6-chloro-4-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine.

Molecular Properties

Compound Name6-chloro-4-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine
PubChem CID134264374
Molecular FormulaC20H15ClN4
Molecular Weight346.82 g/mol
Exact Mass346.10
IUPAC Name6-chloro-4-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine
SMILESNc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C2=NCCN2)cc1
InChIInChI=1S/C20H15ClN4/c21-16-7-6-15-12-25-19(22)17(18(15)11-16)8-3-13-1-4-14(5-2-13)20-23-9-10-24-20/h1-2,4-7,11-12H,9-10H2,(H2,22,25)(H,23,24)
InChIKeyHLJKGYAKBXNVDB-UHFFFAOYSA-N
XLogP3.22
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-Chloro-7-p-tolyl-isoquinolin-1-yl)-guanidine
CID 44339119
(4-Chloro-7-(3-cyanophenyl)isoquinolin-1-yl)guanidine
CID 18771291
N-(4-Chloro-isoquinolin-1-yl)-guanidine
CID 44339231
N-[4-Chloro-7-(4-cyano-phenyl)-isoquinolin-1-yl]-guanidine
CID 44339441
4-[(3-Amino-6-chloroisoquinolin-4-yl)diazenyl]benzenecarboximidamide
CID 118687518
6-Chloro-4-[2-[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine
CID 134264197
6-chloro-4-[2-[4-(5-cyclopropyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine
CID 134264281
6-Chloro-4-[2-[4-[1-(2-piperidin-1-ylethyl)-4,5-dihydroimidazol-2-yl]phenyl]ethynyl]isoquinolin-3-amine
CID 134264397
4-[(E)-2-(3-amino-6-chloroisoquinolin-4-yl)ethenyl]-N'-hydroxybenzenecarboximidamide
CID 137645364
N-(4-Chloro-7-phenyl-isoquinolin-1-yl)-guanidine
CID 44339118
3-Chloro-N-(3-pyridin-2-yl-isoquinolin-1-yl)-benzamidine
CID 44351802
6-[[2-(3,4-Dichlorophenyl)ethylamino]methyl]isoquinolin-1-amine
CID 53320703

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine?
The IUPAC name of 6-chloro-4-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine (CID 134264374) is 6-chloro-4-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine.
What is the SMILES notation for 6-chloro-4-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine?
The canonical SMILES for 6-chloro-4-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine is Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C2=NCCN2)cc1.
What is the InChIKey of 6-chloro-4-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine?
The InChIKey is HLJKGYAKBXNVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4/c21-16-7-6-15-12-25-19(22)17(18(15)11-16)8-3-13-1-4-14(5-2-13)20-23-9-10-24-20/h1-2,4-7,11-12H,9-10H2,(H2,22,25)(H,23,24).
What are the key properties of 6-chloro-4-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine?
6-chloro-4-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine has a molecular weight of 346.82 g/mol, XLogP of 3.22, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine is sourced from PubChem (CID 134264374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).