methyl 2-[8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate

C20H24N6O6 — CID 4224150

IUPACmethyl 2-[8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate
SMILESCOC(=O)Cn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C20H24N6O6/c1-22-17-16(19(29)23(2)20(22)30)26(12-15(27)31-3)14(21-17)11-24-6-8-25(9-7-24)18(28)13-5-4-10-32-13/h4-5,10H,6-9,11-12H2,1-3H3
InChIKeyXVJWIFDURLVSGR-UHFFFAOYSA-N
MW444.45 g/mol
LogP-0.84
Rot. Bonds5

About methyl 2-[8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate

methyl 2-[8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate (PubChem CID 4224150) has the molecular formula C20H24N6O6 and a molecular weight of 444.45 g/mol. Its IUPAC name is methyl 2-[8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate
PubChem CID4224150
Molecular FormulaC20H24N6O6
Molecular Weight444.45 g/mol
Exact Mass444.18
IUPAC Namemethyl 2-[8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate
SMILESCOC(=O)Cn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C20H24N6O6/c1-22-17-16(19(29)23(2)20(22)30)26(12-15(27)31-3)14(21-17)11-24-6-8-25(9-7-24)18(28)13-5-4-10-32-13/h4-5,10H,6-9,11-12H2,1-3H3
InChIKeyXVJWIFDURLVSGR-UHFFFAOYSA-N
XLogP-0.84
TPSA124.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.45
LogP ≤ 5-0.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze methyl 2-[8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate?
The IUPAC name of methyl 2-[8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate (CID 4224150) is methyl 2-[8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate.
What is the SMILES notation for methyl 2-[8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate?
The canonical SMILES for methyl 2-[8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate is COC(=O)Cn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of methyl 2-[8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate?
The InChIKey is XVJWIFDURLVSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O6/c1-22-17-16(19(29)23(2)20(22)30)26(12-15(27)31-3)14(21-17)11-24-6-8-25(9-7-24)18(28)13-5-4-10-32-13/h4-5,10H,6-9,11-12H2,1-3H3.
What are the key properties of methyl 2-[8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate?
methyl 2-[8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate has a molecular weight of 444.45 g/mol, XLogP of -0.84, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate is sourced from PubChem (CID 4224150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).