6-chloro-4-[2-[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine

C22H19ClN4 — CID 134264197

IUPAC6-chloro-4-[2-[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine
SMILESCC1(C)CN=C(c2ccc(C#Cc3c(N)ncc4ccc(Cl)cc34)cc2)N1
InChIInChI=1S/C22H19ClN4/c1-22(2)13-26-21(27-22)15-6-3-14(4-7-15)5-10-18-19-11-17(23)9-8-16(19)12-25-20(18)24/h3-4,6-9,11-12H,13H2,1-2H3,(H2,24,25)(H,26,27)
InChIKeyZMGXZDZRPLVDKB-UHFFFAOYSA-N
MW374.88 g/mol
LogP4.00
Rot. Bonds1

About 6-chloro-4-[2-[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine

6-chloro-4-[2-[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine (PubChem CID 134264197) has the molecular formula C22H19ClN4 and a molecular weight of 374.88 g/mol. Its IUPAC name is 6-chloro-4-[2-[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine.

Molecular Properties

Compound Name6-chloro-4-[2-[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine
PubChem CID134264197
Molecular FormulaC22H19ClN4
Molecular Weight374.88 g/mol
Exact Mass374.13
IUPAC Name6-chloro-4-[2-[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine
SMILESCC1(C)CN=C(c2ccc(C#Cc3c(N)ncc4ccc(Cl)cc34)cc2)N1
InChIInChI=1S/C22H19ClN4/c1-22(2)13-26-21(27-22)15-6-3-14(4-7-15)5-10-18-19-11-17(23)9-8-16(19)12-25-20(18)24/h3-4,6-9,11-12H,13H2,1-2H3,(H2,24,25)(H,26,27)
InChIKeyZMGXZDZRPLVDKB-UHFFFAOYSA-N
XLogP4.00
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.88
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[2-[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine?
The IUPAC name of 6-chloro-4-[2-[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine (CID 134264197) is 6-chloro-4-[2-[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine.
What is the SMILES notation for 6-chloro-4-[2-[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine?
The canonical SMILES for 6-chloro-4-[2-[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine is CC1(C)CN=C(c2ccc(C#Cc3c(N)ncc4ccc(Cl)cc34)cc2)N1.
What is the InChIKey of 6-chloro-4-[2-[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine?
The InChIKey is ZMGXZDZRPLVDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4/c1-22(2)13-26-21(27-22)15-6-3-14(4-7-15)5-10-18-19-11-17(23)9-8-16(19)12-25-20(18)24/h3-4,6-9,11-12H,13H2,1-2H3,(H2,24,25)(H,26,27).
What are the key properties of 6-chloro-4-[2-[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine?
6-chloro-4-[2-[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine has a molecular weight of 374.88 g/mol, XLogP of 4.00, 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-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine is sourced from PubChem (CID 134264197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).