methyl 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate

C26H31N5O5 — CID 23633415

IUPACmethyl 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate
SMILESCOC(=O)c1c(N2CCNCC2)n(CC=C(C)C)c2c(=O)n(CC(=O)c3cccc(OC)c3)cnc12
InChIInChI=1S/C26H31N5O5/c1-17(2)8-11-31-23-22(21(26(34)36-4)24(31)29-12-9-27-10-13-29)28-16-30(25(23)33)15-20(32)18-6-5-7-19(14-18)35-3/h5-8,14,16,27H,9-13,15H2,1-4H3
InChIKeyVDJPTIUGGBLCSG-UHFFFAOYSA-N
MW493.56 g/mol
LogP2.25
Rot. Bonds8

About methyl 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate

methyl 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate (PubChem CID 23633415) has the molecular formula C26H31N5O5 and a molecular weight of 493.56 g/mol. Its IUPAC name is methyl 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate
PubChem CID23633415
Molecular FormulaC26H31N5O5
Molecular Weight493.56 g/mol
Exact Mass493.23
IUPAC Namemethyl 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate
SMILESCOC(=O)c1c(N2CCNCC2)n(CC=C(C)C)c2c(=O)n(CC(=O)c3cccc(OC)c3)cnc12
InChIInChI=1S/C26H31N5O5/c1-17(2)8-11-31-23-22(21(26(34)36-4)24(31)29-12-9-27-10-13-29)28-16-30(25(23)33)15-20(32)18-6-5-7-19(14-18)35-3/h5-8,14,16,27H,9-13,15H2,1-4H3
InChIKeyVDJPTIUGGBLCSG-UHFFFAOYSA-N
XLogP2.25
TPSA107.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate?
The IUPAC name of methyl 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate (CID 23633415) is methyl 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate.
What is the SMILES notation for methyl 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate?
The canonical SMILES for methyl 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate is COC(=O)c1c(N2CCNCC2)n(CC=C(C)C)c2c(=O)n(CC(=O)c3cccc(OC)c3)cnc12.
What is the InChIKey of methyl 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate?
The InChIKey is VDJPTIUGGBLCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O5/c1-17(2)8-11-31-23-22(21(26(34)36-4)24(31)29-12-9-27-10-13-29)28-16-30(25(23)33)15-20(32)18-6-5-7-19(14-18)35-3/h5-8,14,16,27H,9-13,15H2,1-4H3.
What are the key properties of methyl 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate?
methyl 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate has a molecular weight of 493.56 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 23633415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).