ethyl 5-[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C20H23N5O7 — CID 3898076

IUPACethyl 5-[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1C
InChIInChI=1S/C20H23N5O7/c1-6-31-19(29)14-10(2)15(22-11(14)3)12(26)8-32-13(27)7-25-9-21-17-16(25)18(28)24(5)20(30)23(17)4/h9,22H,6-8H2,1-5H3
InChIKeyMGNBUGMMKPORJJ-UHFFFAOYSA-N
MW445.43 g/mol
LogP-0.02
Rot. Bonds7

About ethyl 5-[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 3898076) has the molecular formula C20H23N5O7 and a molecular weight of 445.43 g/mol. Its IUPAC name is ethyl 5-[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID3898076
Molecular FormulaC20H23N5O7
Molecular Weight445.43 g/mol
Exact Mass445.16
IUPAC Nameethyl 5-[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1C
InChIInChI=1S/C20H23N5O7/c1-6-31-19(29)14-10(2)15(22-11(14)3)12(26)8-32-13(27)7-25-9-21-17-16(25)18(28)24(5)20(30)23(17)4/h9,22H,6-8H2,1-5H3
InChIKeyMGNBUGMMKPORJJ-UHFFFAOYSA-N
XLogP-0.02
TPSA147.28 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.43
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 3898076) is ethyl 5-[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1C.
What is the InChIKey of ethyl 5-[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is MGNBUGMMKPORJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O7/c1-6-31-19(29)14-10(2)15(22-11(14)3)12(26)8-32-13(27)7-25-9-21-17-16(25)18(28)24(5)20(30)23(17)4/h9,22H,6-8H2,1-5H3.
What are the key properties of ethyl 5-[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 445.43 g/mol, XLogP of -0.02, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 3898076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).