7-cyclopentyl-5-ethyl-2-isoquinolin-1-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C21H21N5O — CID 135788021

IUPAC7-cyclopentyl-5-ethyl-2-isoquinolin-1-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCc1nc(C2CCCC2)n2nc(-c3nccc4ccccc34)[nH]c(=O)c12
InChIInChI=1S/C21H21N5O/c1-2-16-18-21(27)24-19(17-15-10-6-5-7-13(15)11-12-22-17)25-26(18)20(23-16)14-8-3-4-9-14/h5-7,10-12,14H,2-4,8-9H2,1H3,(H,24,25,27)
InChIKeyVUMDDPNSFRIYEB-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.85
Rot. Bonds3

About 7-cyclopentyl-5-ethyl-2-isoquinolin-1-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

7-cyclopentyl-5-ethyl-2-isoquinolin-1-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 135788021) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is 7-cyclopentyl-5-ethyl-2-isoquinolin-1-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-cyclopentyl-5-ethyl-2-isoquinolin-1-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID135788021
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name7-cyclopentyl-5-ethyl-2-isoquinolin-1-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCc1nc(C2CCCC2)n2nc(-c3nccc4ccccc34)[nH]c(=O)c12
InChIInChI=1S/C21H21N5O/c1-2-16-18-21(27)24-19(17-15-10-6-5-7-13(15)11-12-22-17)25-26(18)20(23-16)14-8-3-4-9-14/h5-7,10-12,14H,2-4,8-9H2,1H3,(H,24,25,27)
InChIKeyVUMDDPNSFRIYEB-UHFFFAOYSA-N
XLogP3.85
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-5-ethyl-2-isoquinolin-1-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 7-cyclopentyl-5-ethyl-2-isoquinolin-1-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 135788021) is 7-cyclopentyl-5-ethyl-2-isoquinolin-1-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 7-cyclopentyl-5-ethyl-2-isoquinolin-1-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 7-cyclopentyl-5-ethyl-2-isoquinolin-1-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CCc1nc(C2CCCC2)n2nc(-c3nccc4ccccc34)[nH]c(=O)c12.
What is the InChIKey of 7-cyclopentyl-5-ethyl-2-isoquinolin-1-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is VUMDDPNSFRIYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O/c1-2-16-18-21(27)24-19(17-15-10-6-5-7-13(15)11-12-22-17)25-26(18)20(23-16)14-8-3-4-9-14/h5-7,10-12,14H,2-4,8-9H2,1H3,(H,24,25,27).
What are the key properties of 7-cyclopentyl-5-ethyl-2-isoquinolin-1-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
7-cyclopentyl-5-ethyl-2-isoquinolin-1-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 359.43 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopentyl-5-ethyl-2-isoquinolin-1-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 135788021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).