2-cyclopentyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one

C22H24N6O — CID 58008786

IUPAC2-cyclopentyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
SMILESCc1cccc2cc(C(C)Nc3ncnc4nc[nH]c34)n(C3CCCC3)c(=O)c12
InChIInChI=1S/C22H24N6O/c1-13-6-5-7-15-10-17(28(22(29)18(13)15)16-8-3-4-9-16)14(2)27-21-19-20(24-11-23-19)25-12-26-21/h5-7,10-12,14,16H,3-4,8-9H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyWZCZROOJBMBWTN-UHFFFAOYSA-N
MW388.48 g/mol
LogP4.26
Rot. Bonds4

About 2-cyclopentyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one

2-cyclopentyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one (PubChem CID 58008786) has the molecular formula C22H24N6O and a molecular weight of 388.48 g/mol. Its IUPAC name is 2-cyclopentyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-cyclopentyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
PubChem CID58008786
Molecular FormulaC22H24N6O
Molecular Weight388.48 g/mol
Exact Mass388.20
IUPAC Name2-cyclopentyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
SMILESCc1cccc2cc(C(C)Nc3ncnc4nc[nH]c34)n(C3CCCC3)c(=O)c12
InChIInChI=1S/C22H24N6O/c1-13-6-5-7-15-10-17(28(22(29)18(13)15)16-8-3-4-9-16)14(2)27-21-19-20(24-11-23-19)25-12-26-21/h5-7,10-12,14,16H,3-4,8-9H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyWZCZROOJBMBWTN-UHFFFAOYSA-N
XLogP4.26
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The IUPAC name of 2-cyclopentyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one (CID 58008786) is 2-cyclopentyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one.
What is the SMILES notation for 2-cyclopentyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The canonical SMILES for 2-cyclopentyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one is Cc1cccc2cc(C(C)Nc3ncnc4nc[nH]c34)n(C3CCCC3)c(=O)c12.
What is the InChIKey of 2-cyclopentyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The InChIKey is WZCZROOJBMBWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O/c1-13-6-5-7-15-10-17(28(22(29)18(13)15)16-8-3-4-9-16)14(2)27-21-19-20(24-11-23-19)25-12-26-21/h5-7,10-12,14,16H,3-4,8-9H2,1-2H3,(H2,23,24,25,26,27).
What are the key properties of 2-cyclopentyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
2-cyclopentyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 388.48 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 58008786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).