9-[2-[3,4-bis(3,4-dimethoxyphenyl)-2,5-dioxopyrrol-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione

C29H29N5O8 — CID 72737414

IUPAC9-[2-[3,4-bis(3,4-dimethoxyphenyl)-2,5-dioxopyrrol-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc(C2=C(c3ccc(OC)c(OC)c3)C(=O)N(CCn3cnc4c(=O)n(C)c(=O)n(C)c43)C2=O)cc1OC
InChIInChI=1S/C29H29N5O8/c1-31-25-24(28(37)32(2)29(31)38)30-15-33(25)11-12-34-26(35)22(16-7-9-18(39-3)20(13-16)41-5)23(27(34)36)17-8-10-19(40-4)21(14-17)42-6/h7-10,13-15H,11-12H2,1-6H3
InChIKeyQEZSFAOJYRIYHM-UHFFFAOYSA-N
MW575.58 g/mol
LogP1.45
Rot. Bonds9

About 9-[2-[3,4-bis(3,4-dimethoxyphenyl)-2,5-dioxopyrrol-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione

9-[2-[3,4-bis(3,4-dimethoxyphenyl)-2,5-dioxopyrrol-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 72737414) has the molecular formula C29H29N5O8 and a molecular weight of 575.58 g/mol. Its IUPAC name is 9-[2-[3,4-bis(3,4-dimethoxyphenyl)-2,5-dioxopyrrol-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name9-[2-[3,4-bis(3,4-dimethoxyphenyl)-2,5-dioxopyrrol-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione
PubChem CID72737414
Molecular FormulaC29H29N5O8
Molecular Weight575.58 g/mol
Exact Mass575.20
IUPAC Name9-[2-[3,4-bis(3,4-dimethoxyphenyl)-2,5-dioxopyrrol-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc(C2=C(c3ccc(OC)c(OC)c3)C(=O)N(CCn3cnc4c(=O)n(C)c(=O)n(C)c43)C2=O)cc1OC
InChIInChI=1S/C29H29N5O8/c1-31-25-24(28(37)32(2)29(31)38)30-15-33(25)11-12-34-26(35)22(16-7-9-18(39-3)20(13-16)41-5)23(27(34)36)17-8-10-19(40-4)21(14-17)42-6/h7-10,13-15H,11-12H2,1-6H3
InChIKeyQEZSFAOJYRIYHM-UHFFFAOYSA-N
XLogP1.45
TPSA136.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.58
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[2-[3,4-bis(3,4-dimethoxyphenyl)-2,5-dioxopyrrol-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 9-[2-[3,4-bis(3,4-dimethoxyphenyl)-2,5-dioxopyrrol-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione (CID 72737414) is 9-[2-[3,4-bis(3,4-dimethoxyphenyl)-2,5-dioxopyrrol-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 9-[2-[3,4-bis(3,4-dimethoxyphenyl)-2,5-dioxopyrrol-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 9-[2-[3,4-bis(3,4-dimethoxyphenyl)-2,5-dioxopyrrol-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione is COc1ccc(C2=C(c3ccc(OC)c(OC)c3)C(=O)N(CCn3cnc4c(=O)n(C)c(=O)n(C)c43)C2=O)cc1OC.
What is the InChIKey of 9-[2-[3,4-bis(3,4-dimethoxyphenyl)-2,5-dioxopyrrol-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is QEZSFAOJYRIYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O8/c1-31-25-24(28(37)32(2)29(31)38)30-15-33(25)11-12-34-26(35)22(16-7-9-18(39-3)20(13-16)41-5)23(27(34)36)17-8-10-19(40-4)21(14-17)42-6/h7-10,13-15H,11-12H2,1-6H3.
What are the key properties of 9-[2-[3,4-bis(3,4-dimethoxyphenyl)-2,5-dioxopyrrol-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione?
9-[2-[3,4-bis(3,4-dimethoxyphenyl)-2,5-dioxopyrrol-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 575.58 g/mol, XLogP of 1.45, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[3,4-bis(3,4-dimethoxyphenyl)-2,5-dioxopyrrol-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 72737414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).