8-(3-aminopiperidin-1-yl)-7-benzyl-1-[2-(4-methylphenyl)-2-oxoethyl]-2-(2-phenylethyl)purin-6-one

C34H36N6O2 — CID 68859512

IUPAC8-(3-aminopiperidin-1-yl)-7-benzyl-1-[2-(4-methylphenyl)-2-oxoethyl]-2-(2-phenylethyl)purin-6-one
SMILESCc1ccc(C(=O)Cn2c(CCc3ccccc3)nc3nc(N4CCCC(N)C4)n(Cc4ccccc4)c3c2=O)cc1
InChIInChI=1S/C34H36N6O2/c1-24-14-17-27(18-15-24)29(41)23-39-30(19-16-25-9-4-2-5-10-25)36-32-31(33(39)42)40(21-26-11-6-3-7-12-26)34(37-32)38-20-8-13-28(35)22-38/h2-7,9-12,14-15,17-18,28H,8,13,16,19-23,35H2,1H3
InChIKeyGZHATSMRUQZPDE-UHFFFAOYSA-N
MW560.70 g/mol
LogP4.55
Rot. Bonds9

About 8-(3-aminopiperidin-1-yl)-7-benzyl-1-[2-(4-methylphenyl)-2-oxoethyl]-2-(2-phenylethyl)purin-6-one

8-(3-aminopiperidin-1-yl)-7-benzyl-1-[2-(4-methylphenyl)-2-oxoethyl]-2-(2-phenylethyl)purin-6-one (PubChem CID 68859512) has the molecular formula C34H36N6O2 and a molecular weight of 560.70 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-7-benzyl-1-[2-(4-methylphenyl)-2-oxoethyl]-2-(2-phenylethyl)purin-6-one.

Molecular Properties

Compound Name8-(3-aminopiperidin-1-yl)-7-benzyl-1-[2-(4-methylphenyl)-2-oxoethyl]-2-(2-phenylethyl)purin-6-one
PubChem CID68859512
Molecular FormulaC34H36N6O2
Molecular Weight560.70 g/mol
Exact Mass560.29
IUPAC Name8-(3-aminopiperidin-1-yl)-7-benzyl-1-[2-(4-methylphenyl)-2-oxoethyl]-2-(2-phenylethyl)purin-6-one
SMILESCc1ccc(C(=O)Cn2c(CCc3ccccc3)nc3nc(N4CCCC(N)C4)n(Cc4ccccc4)c3c2=O)cc1
InChIInChI=1S/C34H36N6O2/c1-24-14-17-27(18-15-24)29(41)23-39-30(19-16-25-9-4-2-5-10-25)36-32-31(33(39)42)40(21-26-11-6-3-7-12-26)34(37-32)38-20-8-13-28(35)22-38/h2-7,9-12,14-15,17-18,28H,8,13,16,19-23,35H2,1H3
InChIKeyGZHATSMRUQZPDE-UHFFFAOYSA-N
XLogP4.55
TPSA99.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.70
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-7-benzyl-1-[2-(4-methylphenyl)-2-oxoethyl]-2-(2-phenylethyl)purin-6-one?
The IUPAC name of 8-(3-aminopiperidin-1-yl)-7-benzyl-1-[2-(4-methylphenyl)-2-oxoethyl]-2-(2-phenylethyl)purin-6-one (CID 68859512) is 8-(3-aminopiperidin-1-yl)-7-benzyl-1-[2-(4-methylphenyl)-2-oxoethyl]-2-(2-phenylethyl)purin-6-one.
What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-7-benzyl-1-[2-(4-methylphenyl)-2-oxoethyl]-2-(2-phenylethyl)purin-6-one?
The canonical SMILES for 8-(3-aminopiperidin-1-yl)-7-benzyl-1-[2-(4-methylphenyl)-2-oxoethyl]-2-(2-phenylethyl)purin-6-one is Cc1ccc(C(=O)Cn2c(CCc3ccccc3)nc3nc(N4CCCC(N)C4)n(Cc4ccccc4)c3c2=O)cc1.
What is the InChIKey of 8-(3-aminopiperidin-1-yl)-7-benzyl-1-[2-(4-methylphenyl)-2-oxoethyl]-2-(2-phenylethyl)purin-6-one?
The InChIKey is GZHATSMRUQZPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6O2/c1-24-14-17-27(18-15-24)29(41)23-39-30(19-16-25-9-4-2-5-10-25)36-32-31(33(39)42)40(21-26-11-6-3-7-12-26)34(37-32)38-20-8-13-28(35)22-38/h2-7,9-12,14-15,17-18,28H,8,13,16,19-23,35H2,1H3.
What are the key properties of 8-(3-aminopiperidin-1-yl)-7-benzyl-1-[2-(4-methylphenyl)-2-oxoethyl]-2-(2-phenylethyl)purin-6-one?
8-(3-aminopiperidin-1-yl)-7-benzyl-1-[2-(4-methylphenyl)-2-oxoethyl]-2-(2-phenylethyl)purin-6-one has a molecular weight of 560.70 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminopiperidin-1-yl)-7-benzyl-1-[2-(4-methylphenyl)-2-oxoethyl]-2-(2-phenylethyl)purin-6-one is sourced from PubChem (CID 68859512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).