7'-(4-methoxyphenyl)-1',3'-dimethylspiro[2-benzofuran-3,6'-pyrrolo[2,3-d]pyrimidine]-1,2',4',5'-tetrone

C22H17N3O6 — CID 102052332

IUPAC7'-(4-methoxyphenyl)-1',3'-dimethylspiro[2-benzofuran-3,6'-pyrrolo[2,3-d]pyrimidine]-1,2',4',5'-tetrone
SMILESCOc1ccc(N2c3c(c(=O)n(C)c(=O)n3C)C(=O)C23OC(=O)c2ccccc23)cc1
InChIInChI=1S/C22H17N3O6/c1-23-18-16(19(27)24(2)21(23)29)17(26)22(15-7-5-4-6-14(15)20(28)31-22)25(18)12-8-10-13(30-3)11-9-12/h4-11H,1-3H3
InChIKeyCSMHUJSDTZSGQT-UHFFFAOYSA-N
MW419.39 g/mol
LogP1.45
Rot. Bonds2

About 7'-(4-methoxyphenyl)-1',3'-dimethylspiro[2-benzofuran-3,6'-pyrrolo[2,3-d]pyrimidine]-1,2',4',5'-tetrone

7'-(4-methoxyphenyl)-1',3'-dimethylspiro[2-benzofuran-3,6'-pyrrolo[2,3-d]pyrimidine]-1,2',4',5'-tetrone (PubChem CID 102052332) has the molecular formula C22H17N3O6 and a molecular weight of 419.39 g/mol. Its IUPAC name is 7'-(4-methoxyphenyl)-1',3'-dimethylspiro[2-benzofuran-3,6'-pyrrolo[2,3-d]pyrimidine]-1,2',4',5'-tetrone.

Molecular Properties

Compound Name7'-(4-methoxyphenyl)-1',3'-dimethylspiro[2-benzofuran-3,6'-pyrrolo[2,3-d]pyrimidine]-1,2',4',5'-tetrone
PubChem CID102052332
Molecular FormulaC22H17N3O6
Molecular Weight419.39 g/mol
Exact Mass419.11
IUPAC Name7'-(4-methoxyphenyl)-1',3'-dimethylspiro[2-benzofuran-3,6'-pyrrolo[2,3-d]pyrimidine]-1,2',4',5'-tetrone
SMILESCOc1ccc(N2c3c(c(=O)n(C)c(=O)n3C)C(=O)C23OC(=O)c2ccccc23)cc1
InChIInChI=1S/C22H17N3O6/c1-23-18-16(19(27)24(2)21(23)29)17(26)22(15-7-5-4-6-14(15)20(28)31-22)25(18)12-8-10-13(30-3)11-9-12/h4-11H,1-3H3
InChIKeyCSMHUJSDTZSGQT-UHFFFAOYSA-N
XLogP1.45
TPSA99.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7'-(4-methoxyphenyl)-1',3'-dimethylspiro[2-benzofuran-3,6'-pyrrolo[2,3-d]pyrimidine]-1,2',4',5'-tetrone?
The IUPAC name of 7'-(4-methoxyphenyl)-1',3'-dimethylspiro[2-benzofuran-3,6'-pyrrolo[2,3-d]pyrimidine]-1,2',4',5'-tetrone (CID 102052332) is 7'-(4-methoxyphenyl)-1',3'-dimethylspiro[2-benzofuran-3,6'-pyrrolo[2,3-d]pyrimidine]-1,2',4',5'-tetrone.
What is the SMILES notation for 7'-(4-methoxyphenyl)-1',3'-dimethylspiro[2-benzofuran-3,6'-pyrrolo[2,3-d]pyrimidine]-1,2',4',5'-tetrone?
The canonical SMILES for 7'-(4-methoxyphenyl)-1',3'-dimethylspiro[2-benzofuran-3,6'-pyrrolo[2,3-d]pyrimidine]-1,2',4',5'-tetrone is COc1ccc(N2c3c(c(=O)n(C)c(=O)n3C)C(=O)C23OC(=O)c2ccccc23)cc1.
What is the InChIKey of 7'-(4-methoxyphenyl)-1',3'-dimethylspiro[2-benzofuran-3,6'-pyrrolo[2,3-d]pyrimidine]-1,2',4',5'-tetrone?
The InChIKey is CSMHUJSDTZSGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O6/c1-23-18-16(19(27)24(2)21(23)29)17(26)22(15-7-5-4-6-14(15)20(28)31-22)25(18)12-8-10-13(30-3)11-9-12/h4-11H,1-3H3.
What are the key properties of 7'-(4-methoxyphenyl)-1',3'-dimethylspiro[2-benzofuran-3,6'-pyrrolo[2,3-d]pyrimidine]-1,2',4',5'-tetrone?
7'-(4-methoxyphenyl)-1',3'-dimethylspiro[2-benzofuran-3,6'-pyrrolo[2,3-d]pyrimidine]-1,2',4',5'-tetrone has a molecular weight of 419.39 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-(4-methoxyphenyl)-1',3'-dimethylspiro[2-benzofuran-3,6'-pyrrolo[2,3-d]pyrimidine]-1,2',4',5'-tetrone is sourced from PubChem (CID 102052332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).