5-[5-(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)penta-1,3,4-trienyl]-4,7-dimethyl-2-phenyl-1H-pyrazolo[3,4-b]pyridine-3,6-dione

C29H23N5O5 — CID 91146416

IUPAC5-[5-(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)penta-1,3,4-trienyl]-4,7-dimethyl-2-phenyl-1H-pyrazolo[3,4-b]pyridine-3,6-dione
SMILESCc1c(C=CC=C=Cc2c(O)n(-c3ccccc3)c(=O)[nH]c2=O)c(=O)n(C)c2[nH]n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C29H23N5O5/c1-18-21(26(36)32(2)24-23(18)28(38)34(31-24)20-14-8-4-9-15-20)16-10-5-11-17-22-25(35)30-29(39)33(27(22)37)19-12-6-3-7-13-19/h3-10,12-17,31,37H,1-2H3,(H,30,35,39)
InChIKeyFQCXCOJRDLDUOD-UHFFFAOYSA-N
MW521.53 g/mol
LogP2.75
Rot. Bonds5

About 5-[5-(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)penta-1,3,4-trienyl]-4,7-dimethyl-2-phenyl-1H-pyrazolo[3,4-b]pyridine-3,6-dione

5-[5-(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)penta-1,3,4-trienyl]-4,7-dimethyl-2-phenyl-1H-pyrazolo[3,4-b]pyridine-3,6-dione (PubChem CID 91146416) has the molecular formula C29H23N5O5 and a molecular weight of 521.53 g/mol. Its IUPAC name is 5-[5-(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)penta-1,3,4-trienyl]-4,7-dimethyl-2-phenyl-1H-pyrazolo[3,4-b]pyridine-3,6-dione.

Molecular Properties

Compound Name5-[5-(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)penta-1,3,4-trienyl]-4,7-dimethyl-2-phenyl-1H-pyrazolo[3,4-b]pyridine-3,6-dione
PubChem CID91146416
Molecular FormulaC29H23N5O5
Molecular Weight521.53 g/mol
Exact Mass521.17
IUPAC Name5-[5-(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)penta-1,3,4-trienyl]-4,7-dimethyl-2-phenyl-1H-pyrazolo[3,4-b]pyridine-3,6-dione
SMILESCc1c(C=CC=C=Cc2c(O)n(-c3ccccc3)c(=O)[nH]c2=O)c(=O)n(C)c2[nH]n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C29H23N5O5/c1-18-21(26(36)32(2)24-23(18)28(38)34(31-24)20-14-8-4-9-15-20)16-10-5-11-17-22-25(35)30-29(39)33(27(22)37)19-12-6-3-7-13-19/h3-10,12-17,31,37H,1-2H3,(H,30,35,39)
InChIKeyFQCXCOJRDLDUOD-UHFFFAOYSA-N
XLogP2.75
TPSA134.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.53
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)penta-1,3,4-trienyl]-4,7-dimethyl-2-phenyl-1H-pyrazolo[3,4-b]pyridine-3,6-dione?
The IUPAC name of 5-[5-(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)penta-1,3,4-trienyl]-4,7-dimethyl-2-phenyl-1H-pyrazolo[3,4-b]pyridine-3,6-dione (CID 91146416) is 5-[5-(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)penta-1,3,4-trienyl]-4,7-dimethyl-2-phenyl-1H-pyrazolo[3,4-b]pyridine-3,6-dione.
What is the SMILES notation for 5-[5-(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)penta-1,3,4-trienyl]-4,7-dimethyl-2-phenyl-1H-pyrazolo[3,4-b]pyridine-3,6-dione?
The canonical SMILES for 5-[5-(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)penta-1,3,4-trienyl]-4,7-dimethyl-2-phenyl-1H-pyrazolo[3,4-b]pyridine-3,6-dione is Cc1c(C=CC=C=Cc2c(O)n(-c3ccccc3)c(=O)[nH]c2=O)c(=O)n(C)c2[nH]n(-c3ccccc3)c(=O)c12.
What is the InChIKey of 5-[5-(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)penta-1,3,4-trienyl]-4,7-dimethyl-2-phenyl-1H-pyrazolo[3,4-b]pyridine-3,6-dione?
The InChIKey is FQCXCOJRDLDUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5O5/c1-18-21(26(36)32(2)24-23(18)28(38)34(31-24)20-14-8-4-9-15-20)16-10-5-11-17-22-25(35)30-29(39)33(27(22)37)19-12-6-3-7-13-19/h3-10,12-17,31,37H,1-2H3,(H,30,35,39).
What are the key properties of 5-[5-(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)penta-1,3,4-trienyl]-4,7-dimethyl-2-phenyl-1H-pyrazolo[3,4-b]pyridine-3,6-dione?
5-[5-(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)penta-1,3,4-trienyl]-4,7-dimethyl-2-phenyl-1H-pyrazolo[3,4-b]pyridine-3,6-dione has a molecular weight of 521.53 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)penta-1,3,4-trienyl]-4,7-dimethyl-2-phenyl-1H-pyrazolo[3,4-b]pyridine-3,6-dione is sourced from PubChem (CID 91146416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).