7-ethyl-8-[4-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methylpurine-2,6-dione

C25H31N7O4 — CID 3641078

IUPAC7-ethyl-8-[4-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methylpurine-2,6-dione
SMILESCCn1c(N2CCN(CC(=O)c3c(C)n(C)c4ccc(OC)cc34)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C25H31N7O4/c1-6-32-21-22(29(4)25(35)27-23(21)34)26-24(32)31-11-9-30(10-12-31)14-19(33)20-15(2)28(3)18-8-7-16(36-5)13-17(18)20/h7-8,13H,6,9-12,14H2,1-5H3,(H,27,34,35)
InChIKeyFHXNAZHQASAFKK-UHFFFAOYSA-N
MW493.57 g/mol
LogP1.26
Rot. Bonds6

About 7-ethyl-8-[4-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methylpurine-2,6-dione

7-ethyl-8-[4-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methylpurine-2,6-dione (PubChem CID 3641078) has the molecular formula C25H31N7O4 and a molecular weight of 493.57 g/mol. Its IUPAC name is 7-ethyl-8-[4-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-ethyl-8-[4-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methylpurine-2,6-dione
PubChem CID3641078
Molecular FormulaC25H31N7O4
Molecular Weight493.57 g/mol
Exact Mass493.24
IUPAC Name7-ethyl-8-[4-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methylpurine-2,6-dione
SMILESCCn1c(N2CCN(CC(=O)c3c(C)n(C)c4ccc(OC)cc34)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C25H31N7O4/c1-6-32-21-22(29(4)25(35)27-23(21)34)26-24(32)31-11-9-30(10-12-31)14-19(33)20-15(2)28(3)18-8-7-16(36-5)13-17(18)20/h7-8,13H,6,9-12,14H2,1-5H3,(H,27,34,35)
InChIKeyFHXNAZHQASAFKK-UHFFFAOYSA-N
XLogP1.26
TPSA110.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-8-[4-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methylpurine-2,6-dione?
The IUPAC name of 7-ethyl-8-[4-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methylpurine-2,6-dione (CID 3641078) is 7-ethyl-8-[4-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-ethyl-8-[4-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methylpurine-2,6-dione?
The canonical SMILES for 7-ethyl-8-[4-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methylpurine-2,6-dione is CCn1c(N2CCN(CC(=O)c3c(C)n(C)c4ccc(OC)cc34)CC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 7-ethyl-8-[4-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methylpurine-2,6-dione?
The InChIKey is FHXNAZHQASAFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O4/c1-6-32-21-22(29(4)25(35)27-23(21)34)26-24(32)31-11-9-30(10-12-31)14-19(33)20-15(2)28(3)18-8-7-16(36-5)13-17(18)20/h7-8,13H,6,9-12,14H2,1-5H3,(H,27,34,35).
What are the key properties of 7-ethyl-8-[4-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methylpurine-2,6-dione?
7-ethyl-8-[4-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methylpurine-2,6-dione has a molecular weight of 493.57 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-8-[4-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 3641078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).