9-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butyl]-2-anilino-1H-purin-6-one

C24H32N6O — CID 135514465

IUPAC9-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butyl]-2-anilino-1H-purin-6-one
SMILESO=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCCCN1CCCC2CCCCC21
InChIInChI=1S/C24H32N6O/c31-23-21-22(27-24(28-23)26-19-11-2-1-3-12-19)30(17-25-21)15-7-6-14-29-16-8-10-18-9-4-5-13-20(18)29/h1-3,11-12,17-18,20H,4-10,13-16H2,(H2,26,27,28,31)
InChIKeyWHNWGLBSXQAFNX-UHFFFAOYSA-N
MW420.56 g/mol
LogP4.30
Rot. Bonds7

About 9-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butyl]-2-anilino-1H-purin-6-one

9-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butyl]-2-anilino-1H-purin-6-one (PubChem CID 135514465) has the molecular formula C24H32N6O and a molecular weight of 420.56 g/mol. Its IUPAC name is 9-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butyl]-2-anilino-1H-purin-6-one.

Molecular Properties

Compound Name9-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butyl]-2-anilino-1H-purin-6-one
PubChem CID135514465
Molecular FormulaC24H32N6O
Molecular Weight420.56 g/mol
Exact Mass420.26
IUPAC Name9-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butyl]-2-anilino-1H-purin-6-one
SMILESO=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCCCN1CCCC2CCCCC21
InChIInChI=1S/C24H32N6O/c31-23-21-22(27-24(28-23)26-19-11-2-1-3-12-19)30(17-25-21)15-7-6-14-29-16-8-10-18-9-4-5-13-20(18)29/h1-3,11-12,17-18,20H,4-10,13-16H2,(H2,26,27,28,31)
InChIKeyWHNWGLBSXQAFNX-UHFFFAOYSA-N
XLogP4.30
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butyl]-2-anilino-1H-purin-6-one?
The IUPAC name of 9-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butyl]-2-anilino-1H-purin-6-one (CID 135514465) is 9-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butyl]-2-anilino-1H-purin-6-one.
What is the SMILES notation for 9-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butyl]-2-anilino-1H-purin-6-one?
The canonical SMILES for 9-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butyl]-2-anilino-1H-purin-6-one is O=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCCCN1CCCC2CCCCC21.
What is the InChIKey of 9-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butyl]-2-anilino-1H-purin-6-one?
The InChIKey is WHNWGLBSXQAFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O/c31-23-21-22(27-24(28-23)26-19-11-2-1-3-12-19)30(17-25-21)15-7-6-14-29-16-8-10-18-9-4-5-13-20(18)29/h1-3,11-12,17-18,20H,4-10,13-16H2,(H2,26,27,28,31).
What are the key properties of 9-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butyl]-2-anilino-1H-purin-6-one?
9-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butyl]-2-anilino-1H-purin-6-one has a molecular weight of 420.56 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butyl]-2-anilino-1H-purin-6-one is sourced from PubChem (CID 135514465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).