8-[4-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione

C25H31N7O3 — CID 657692

IUPAC8-[4-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione
SMILESCCCn1c(N2CCN(CC(=O)c3c(C)n(C)c4ccccc34)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C25H31N7O3/c1-5-10-32-21-22(29(4)25(35)27-23(21)34)26-24(32)31-13-11-30(12-14-31)15-19(33)20-16(2)28(3)18-9-7-6-8-17(18)20/h6-9H,5,10-15H2,1-4H3,(H,27,34,35)
InChIKeyAADHGWGGROCAHV-UHFFFAOYSA-N
MW477.57 g/mol
LogP1.64
Rot. Bonds6

About 8-[4-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione

8-[4-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione (PubChem CID 657692) has the molecular formula C25H31N7O3 and a molecular weight of 477.57 g/mol. Its IUPAC name is 8-[4-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione.

Molecular Properties

Compound Name8-[4-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione
PubChem CID657692
Molecular FormulaC25H31N7O3
Molecular Weight477.57 g/mol
Exact Mass477.25
IUPAC Name8-[4-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione
SMILESCCCn1c(N2CCN(CC(=O)c3c(C)n(C)c4ccccc34)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C25H31N7O3/c1-5-10-32-21-22(29(4)25(35)27-23(21)34)26-24(32)31-13-11-30(12-14-31)15-19(33)20-16(2)28(3)18-9-7-6-8-17(18)20/h6-9H,5,10-15H2,1-4H3,(H,27,34,35)
InChIKeyAADHGWGGROCAHV-UHFFFAOYSA-N
XLogP1.64
TPSA101.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione?
The IUPAC name of 8-[4-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione (CID 657692) is 8-[4-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione.
What is the SMILES notation for 8-[4-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione?
The canonical SMILES for 8-[4-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione is CCCn1c(N2CCN(CC(=O)c3c(C)n(C)c4ccccc34)CC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-[4-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione?
The InChIKey is AADHGWGGROCAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O3/c1-5-10-32-21-22(29(4)25(35)27-23(21)34)26-24(32)31-13-11-30(12-14-31)15-19(33)20-16(2)28(3)18-9-7-6-8-17(18)20/h6-9H,5,10-15H2,1-4H3,(H,27,34,35).
What are the key properties of 8-[4-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione?
8-[4-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione has a molecular weight of 477.57 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione is sourced from PubChem (CID 657692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).