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

C24H29N7O — CID 67950699

IUPAC8-methyl-2-(2-piperidin-1-ylethyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
SMILESCc1cccc2cc(C(C)Nc3ncnc4nc[nH]c34)n(CCN3CCCCC3)c(=O)c12
InChIInChI=1S/C24H29N7O/c1-16-7-6-8-18-13-19(17(2)29-23-21-22(26-14-25-21)27-15-28-23)31(24(32)20(16)18)12-11-30-9-4-3-5-10-30/h6-8,13-15,17H,3-5,9-12H2,1-2H3,(H2,25,26,27,28,29)
InChIKeyJUOMUEJHSIWIRA-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.64
Rot. Bonds6

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

8-methyl-2-(2-piperidin-1-ylethyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one (PubChem CID 67950699) has the molecular formula C24H29N7O and a molecular weight of 431.54 g/mol. Its IUPAC name is 8-methyl-2-(2-piperidin-1-ylethyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name8-methyl-2-(2-piperidin-1-ylethyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
PubChem CID67950699
Molecular FormulaC24H29N7O
Molecular Weight431.54 g/mol
Exact Mass431.24
IUPAC Name8-methyl-2-(2-piperidin-1-ylethyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
SMILESCc1cccc2cc(C(C)Nc3ncnc4nc[nH]c34)n(CCN3CCCCC3)c(=O)c12
InChIInChI=1S/C24H29N7O/c1-16-7-6-8-18-13-19(17(2)29-23-21-22(26-14-25-21)27-15-28-23)31(24(32)20(16)18)12-11-30-9-4-3-5-10-30/h6-8,13-15,17H,3-5,9-12H2,1-2H3,(H2,25,26,27,28,29)
InChIKeyJUOMUEJHSIWIRA-UHFFFAOYSA-N
XLogP3.64
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-(2-piperidin-1-ylethyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The IUPAC name of 8-methyl-2-(2-piperidin-1-ylethyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one (CID 67950699) is 8-methyl-2-(2-piperidin-1-ylethyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one.
What is the SMILES notation for 8-methyl-2-(2-piperidin-1-ylethyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The canonical SMILES for 8-methyl-2-(2-piperidin-1-ylethyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one is Cc1cccc2cc(C(C)Nc3ncnc4nc[nH]c34)n(CCN3CCCCC3)c(=O)c12.
What is the InChIKey of 8-methyl-2-(2-piperidin-1-ylethyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The InChIKey is JUOMUEJHSIWIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O/c1-16-7-6-8-18-13-19(17(2)29-23-21-22(26-14-25-21)27-15-28-23)31(24(32)20(16)18)12-11-30-9-4-3-5-10-30/h6-8,13-15,17H,3-5,9-12H2,1-2H3,(H2,25,26,27,28,29).
What are the key properties of 8-methyl-2-(2-piperidin-1-ylethyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
8-methyl-2-(2-piperidin-1-ylethyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 431.54 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-(2-piperidin-1-ylethyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 67950699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).