6-[4-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-4-oxobutyl]pyrrolo[3,4-b]pyridine-5,7-dione

C23H22N4O5 — CID 3245473

IUPAC6-[4-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-4-oxobutyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESO=C(CCCN1C(=O)c2cccnc2C1=O)N1CC(=O)N(CCc2ccccc2)C(=O)C1
InChIInChI=1S/C23H22N4O5/c28-18(9-5-12-27-22(31)17-8-4-11-24-21(17)23(27)32)25-14-19(29)26(20(30)15-25)13-10-16-6-2-1-3-7-16/h1-4,6-8,11H,5,9-10,12-15H2
InChIKeyBQRRUJHHMVPWSQ-UHFFFAOYSA-N
MW434.45 g/mol
LogP0.90
Rot. Bonds7

About 6-[4-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-4-oxobutyl]pyrrolo[3,4-b]pyridine-5,7-dione

6-[4-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-4-oxobutyl]pyrrolo[3,4-b]pyridine-5,7-dione (PubChem CID 3245473) has the molecular formula C23H22N4O5 and a molecular weight of 434.45 g/mol. Its IUPAC name is 6-[4-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-4-oxobutyl]pyrrolo[3,4-b]pyridine-5,7-dione.

Molecular Properties

Compound Name6-[4-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-4-oxobutyl]pyrrolo[3,4-b]pyridine-5,7-dione
PubChem CID3245473
Molecular FormulaC23H22N4O5
Molecular Weight434.45 g/mol
Exact Mass434.16
IUPAC Name6-[4-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-4-oxobutyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESO=C(CCCN1C(=O)c2cccnc2C1=O)N1CC(=O)N(CCc2ccccc2)C(=O)C1
InChIInChI=1S/C23H22N4O5/c28-18(9-5-12-27-22(31)17-8-4-11-24-21(17)23(27)32)25-14-19(29)26(20(30)15-25)13-10-16-6-2-1-3-7-16/h1-4,6-8,11H,5,9-10,12-15H2
InChIKeyBQRRUJHHMVPWSQ-UHFFFAOYSA-N
XLogP0.90
TPSA107.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-4-oxobutyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The IUPAC name of 6-[4-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-4-oxobutyl]pyrrolo[3,4-b]pyridine-5,7-dione (CID 3245473) is 6-[4-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-4-oxobutyl]pyrrolo[3,4-b]pyridine-5,7-dione.
What is the SMILES notation for 6-[4-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-4-oxobutyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The canonical SMILES for 6-[4-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-4-oxobutyl]pyrrolo[3,4-b]pyridine-5,7-dione is O=C(CCCN1C(=O)c2cccnc2C1=O)N1CC(=O)N(CCc2ccccc2)C(=O)C1.
What is the InChIKey of 6-[4-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-4-oxobutyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The InChIKey is BQRRUJHHMVPWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5/c28-18(9-5-12-27-22(31)17-8-4-11-24-21(17)23(27)32)25-14-19(29)26(20(30)15-25)13-10-16-6-2-1-3-7-16/h1-4,6-8,11H,5,9-10,12-15H2.
What are the key properties of 6-[4-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-4-oxobutyl]pyrrolo[3,4-b]pyridine-5,7-dione?
6-[4-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-4-oxobutyl]pyrrolo[3,4-b]pyridine-5,7-dione has a molecular weight of 434.45 g/mol, XLogP of 0.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-4-oxobutyl]pyrrolo[3,4-b]pyridine-5,7-dione is sourced from PubChem (CID 3245473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).