1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-phenacylpurine-2,6-dione

C22H27N5O3 — CID 5310116

IUPAC1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-phenacylpurine-2,6-dione
SMILESCC1CCCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(=O)c2ccccc2)C1
InChIInChI=1S/C22H27N5O3/c1-15-8-7-11-26(12-15)14-18-23-20-19(21(29)25(3)22(30)24(20)2)27(18)13-17(28)16-9-5-4-6-10-16/h4-6,9-10,15H,7-8,11-14H2,1-3H3
InChIKeyURASIJOSVZWXDC-UHFFFAOYSA-N
MW409.49 g/mol
LogP1.55
Rot. Bonds5

About 1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-phenacylpurine-2,6-dione

1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-phenacylpurine-2,6-dione (PubChem CID 5310116) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-phenacylpurine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-phenacylpurine-2,6-dione
PubChem CID5310116
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-phenacylpurine-2,6-dione
SMILESCC1CCCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(=O)c2ccccc2)C1
InChIInChI=1S/C22H27N5O3/c1-15-8-7-11-26(12-15)14-18-23-20-19(21(29)25(3)22(30)24(20)2)27(18)13-17(28)16-9-5-4-6-10-16/h4-6,9-10,15H,7-8,11-14H2,1-3H3
InChIKeyURASIJOSVZWXDC-UHFFFAOYSA-N
XLogP1.55
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-phenacylpurine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-phenacylpurine-2,6-dione (CID 5310116) is 1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-phenacylpurine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-phenacylpurine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-phenacylpurine-2,6-dione is CC1CCCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(=O)c2ccccc2)C1.
What is the InChIKey of 1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-phenacylpurine-2,6-dione?
The InChIKey is URASIJOSVZWXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-15-8-7-11-26(12-15)14-18-23-20-19(21(29)25(3)22(30)24(20)2)27(18)13-17(28)16-9-5-4-6-10-16/h4-6,9-10,15H,7-8,11-14H2,1-3H3.
What are the key properties of 1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-phenacylpurine-2,6-dione?
1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-phenacylpurine-2,6-dione has a molecular weight of 409.49 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-phenacylpurine-2,6-dione is sourced from PubChem (CID 5310116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).