2-[4-(6-methylpurin-9-yl)butyl]isoindole-1,3-dione

C18H17N5O2 — CID 11530108

IUPAC2-[4-(6-methylpurin-9-yl)butyl]isoindole-1,3-dione
SMILESCc1ncnc2c1ncn2CCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H17N5O2/c1-12-15-16(20-10-19-12)22(11-21-15)8-4-5-9-23-17(24)13-6-2-3-7-14(13)18(23)25/h2-3,6-7,10-11H,4-5,8-9H2,1H3
InChIKeyITILODMLJWZBRB-UHFFFAOYSA-N
MW335.37 g/mol
LogP2.21
Rot. Bonds5

About 2-[4-(6-methylpurin-9-yl)butyl]isoindole-1,3-dione

2-[4-(6-methylpurin-9-yl)butyl]isoindole-1,3-dione (PubChem CID 11530108) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is 2-[4-(6-methylpurin-9-yl)butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(6-methylpurin-9-yl)butyl]isoindole-1,3-dione
PubChem CID11530108
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Name2-[4-(6-methylpurin-9-yl)butyl]isoindole-1,3-dione
SMILESCc1ncnc2c1ncn2CCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H17N5O2/c1-12-15-16(20-10-19-12)22(11-21-15)8-4-5-9-23-17(24)13-6-2-3-7-14(13)18(23)25/h2-3,6-7,10-11H,4-5,8-9H2,1H3
InChIKeyITILODMLJWZBRB-UHFFFAOYSA-N
XLogP2.21
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[3-(4,5-dichloroimidazol-1-yl)propyl]isoindole-1,3-dione
CID 2779187
iridium;2-[3-(5-methylimidazol-1-yl)propyl]isoindole-1,3-dione
CID 145497513
2-[3-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)propyl]isoindole-1,3-dione
CID 164804714
N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 121120898
2-(4-pyrimidin-2-ylbutyl)isoindole-1,3-dione
CID 70480156
2-[(E)-4-(6-aminopurin-9-yl)but-3-enyl]isoindole-1,3-dione
CID 19966403
2-(3-imidazo[4,5-c]quinolin-1-ylpropyl)isoindole-1,3-dione
CID 90160720
ethane;2-hept-5-ynylisoindole-1,3-dione
CID 145234851
2-[2-(5-methyl-1H-imidazol-4-yl)ethyl]isoindole-1,3-dione
CID 19775949
CID 88976080
CID 88976080
tetrakis[4-(1,3-dioxoisoindol-2-yl)butyl]azanium
CID 10056713

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-methylpurin-9-yl)butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(6-methylpurin-9-yl)butyl]isoindole-1,3-dione (CID 11530108) is 2-[4-(6-methylpurin-9-yl)butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(6-methylpurin-9-yl)butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(6-methylpurin-9-yl)butyl]isoindole-1,3-dione is Cc1ncnc2c1ncn2CCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[4-(6-methylpurin-9-yl)butyl]isoindole-1,3-dione?
The InChIKey is ITILODMLJWZBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-12-15-16(20-10-19-12)22(11-21-15)8-4-5-9-23-17(24)13-6-2-3-7-14(13)18(23)25/h2-3,6-7,10-11H,4-5,8-9H2,1H3.
What are the key properties of 2-[4-(6-methylpurin-9-yl)butyl]isoindole-1,3-dione?
2-[4-(6-methylpurin-9-yl)butyl]isoindole-1,3-dione has a molecular weight of 335.37 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-methylpurin-9-yl)butyl]isoindole-1,3-dione is sourced from PubChem (CID 11530108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).