[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

C20H23N5O5 — CID 4684428

IUPAC[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1C
InChIInChI=1S/C20H23N5O5/c1-6-7-25-12(2)8-14(13(25)3)15(26)10-30-16(27)9-24-11-21-18-17(24)19(28)23(5)20(29)22(18)4/h6,8,11H,1,7,9-10H2,2-5H3
InChIKeyIWWUYDZWWFYCHA-UHFFFAOYSA-N
MW413.43 g/mol
LogP0.46
Rot. Bonds7

About [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (PubChem CID 4684428) has the molecular formula C20H23N5O5 and a molecular weight of 413.43 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
PubChem CID4684428
Molecular FormulaC20H23N5O5
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1C
InChIInChI=1S/C20H23N5O5/c1-6-7-25-12(2)8-14(13(25)3)15(26)10-30-16(27)9-24-11-21-18-17(24)19(28)23(5)20(29)22(18)4/h6,8,11H,1,7,9-10H2,2-5H3
InChIKeyIWWUYDZWWFYCHA-UHFFFAOYSA-N
XLogP0.46
TPSA110.12 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
CID 26987339
[2-oxo-2-(prop-2-enylamino)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 3340826
2-oxopropyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 4692441
(2-naphthalen-1-yl-2-oxoethyl) 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 9360657
7-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 16534956
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43980450
6-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 26232847
(3-methylphenyl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 42979961
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43943232
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 7995265
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 25390660
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-phenoxybutanoate
CID 55304630

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (CID 4684428) is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.
What is the SMILES notation for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The canonical SMILES for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is C=CCn1c(C)cc(C(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The InChIKey is IWWUYDZWWFYCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O5/c1-6-7-25-12(2)8-14(13(25)3)15(26)10-30-16(27)9-24-11-21-18-17(24)19(28)23(5)20(29)22(18)4/h6,8,11H,1,7,9-10H2,2-5H3.
What are the key properties of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate has a molecular weight of 413.43 g/mol, XLogP of 0.46, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is sourced from PubChem (CID 4684428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).