9-[[3-[(1-methylpiperidin-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one

C28H33N5O2 — CID 164939446

IUPAC9-[[3-[(1-methylpiperidin-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3cccc(OCC4CCCN(C)C4)c3)c2n1
InChIInChI=1S/C28H33N5O2/c1-19(2)23-11-4-5-12-24(23)26-29-15-25-27(31-26)33(28(34)30-25)17-20-8-6-10-22(14-20)35-18-21-9-7-13-32(3)16-21/h4-6,8,10-12,14-15,19,21H,7,9,13,16-18H2,1-3H3,(H,30,34)
InChIKeyGCBZRUZDCPAEDZ-UHFFFAOYSA-N
MW471.61 g/mol
LogP4.68
Rot. Bonds7

About 9-[[3-[(1-methylpiperidin-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one

9-[[3-[(1-methylpiperidin-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one (PubChem CID 164939446) has the molecular formula C28H33N5O2 and a molecular weight of 471.61 g/mol. Its IUPAC name is 9-[[3-[(1-methylpiperidin-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one.

Molecular Properties

Compound Name9-[[3-[(1-methylpiperidin-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
PubChem CID164939446
Molecular FormulaC28H33N5O2
Molecular Weight471.61 g/mol
Exact Mass471.26
IUPAC Name9-[[3-[(1-methylpiperidin-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3cccc(OCC4CCCN(C)C4)c3)c2n1
InChIInChI=1S/C28H33N5O2/c1-19(2)23-11-4-5-12-24(23)26-29-15-25-27(31-26)33(28(34)30-25)17-20-8-6-10-22(14-20)35-18-21-9-7-13-32(3)16-21/h4-6,8,10-12,14-15,19,21H,7,9,13,16-18H2,1-3H3,(H,30,34)
InChIKeyGCBZRUZDCPAEDZ-UHFFFAOYSA-N
XLogP4.68
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[[3-[(1-methylpiperidin-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The IUPAC name of 9-[[3-[(1-methylpiperidin-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one (CID 164939446) is 9-[[3-[(1-methylpiperidin-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one.
What is the SMILES notation for 9-[[3-[(1-methylpiperidin-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The canonical SMILES for 9-[[3-[(1-methylpiperidin-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one is CC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3cccc(OCC4CCCN(C)C4)c3)c2n1.
What is the InChIKey of 9-[[3-[(1-methylpiperidin-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The InChIKey is GCBZRUZDCPAEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2/c1-19(2)23-11-4-5-12-24(23)26-29-15-25-27(31-26)33(28(34)30-25)17-20-8-6-10-22(14-20)35-18-21-9-7-13-32(3)16-21/h4-6,8,10-12,14-15,19,21H,7,9,13,16-18H2,1-3H3,(H,30,34).
What are the key properties of 9-[[3-[(1-methylpiperidin-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
9-[[3-[(1-methylpiperidin-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one has a molecular weight of 471.61 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[3-[(1-methylpiperidin-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one is sourced from PubChem (CID 164939446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).