N-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-7-pyrrolidin-1-yl-2H-azepine-5-carboxamide

C25H26N6O — CID 166787117

IUPACN-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-7-pyrrolidin-1-yl-2H-azepine-5-carboxamide
SMILESCc1ncc(-c2ccc3cnc(NC(=O)C4=CC(N5CCCC5)=NCC=C4)cc3c2)n1C
InChIInChI=1S/C25H26N6O/c1-17-27-16-22(30(17)2)18-7-8-20-15-28-23(13-21(20)12-18)29-25(32)19-6-5-9-26-24(14-19)31-10-3-4-11-31/h5-8,12-16H,3-4,9-11H2,1-2H3,(H,28,29,32)
InChIKeyJCSQYZHFOBBCJZ-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.87
Rot. Bonds3

About N-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-7-pyrrolidin-1-yl-2H-azepine-5-carboxamide

N-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-7-pyrrolidin-1-yl-2H-azepine-5-carboxamide (PubChem CID 166787117) has the molecular formula C25H26N6O and a molecular weight of 426.52 g/mol. Its IUPAC name is N-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-7-pyrrolidin-1-yl-2H-azepine-5-carboxamide.

Molecular Properties

Compound NameN-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-7-pyrrolidin-1-yl-2H-azepine-5-carboxamide
PubChem CID166787117
Molecular FormulaC25H26N6O
Molecular Weight426.52 g/mol
Exact Mass426.22
IUPAC NameN-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-7-pyrrolidin-1-yl-2H-azepine-5-carboxamide
SMILESCc1ncc(-c2ccc3cnc(NC(=O)C4=CC(N5CCCC5)=NCC=C4)cc3c2)n1C
InChIInChI=1S/C25H26N6O/c1-17-27-16-22(30(17)2)18-7-8-20-15-28-23(13-21(20)12-18)29-25(32)19-6-5-9-26-24(14-19)31-10-3-4-11-31/h5-8,12-16H,3-4,9-11H2,1-2H3,(H,28,29,32)
InChIKeyJCSQYZHFOBBCJZ-UHFFFAOYSA-N
XLogP3.87
TPSA75.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-7-pyrrolidin-1-yl-2H-azepine-5-carboxamide?
The IUPAC name of N-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-7-pyrrolidin-1-yl-2H-azepine-5-carboxamide (CID 166787117) is N-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-7-pyrrolidin-1-yl-2H-azepine-5-carboxamide.
What is the SMILES notation for N-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-7-pyrrolidin-1-yl-2H-azepine-5-carboxamide?
The canonical SMILES for N-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-7-pyrrolidin-1-yl-2H-azepine-5-carboxamide is Cc1ncc(-c2ccc3cnc(NC(=O)C4=CC(N5CCCC5)=NCC=C4)cc3c2)n1C.
What is the InChIKey of N-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-7-pyrrolidin-1-yl-2H-azepine-5-carboxamide?
The InChIKey is JCSQYZHFOBBCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O/c1-17-27-16-22(30(17)2)18-7-8-20-15-28-23(13-21(20)12-18)29-25(32)19-6-5-9-26-24(14-19)31-10-3-4-11-31/h5-8,12-16H,3-4,9-11H2,1-2H3,(H,28,29,32).
What are the key properties of N-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-7-pyrrolidin-1-yl-2H-azepine-5-carboxamide?
N-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-7-pyrrolidin-1-yl-2H-azepine-5-carboxamide has a molecular weight of 426.52 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-7-pyrrolidin-1-yl-2H-azepine-5-carboxamide is sourced from PubChem (CID 166787117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).