6-[4-[[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]methyl]phenyl]pyrrolo[3,4-b]pyridine-5,7-dione

C27H16N4O4 — CID 1306086

IUPAC6-[4-[[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]methyl]phenyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESO=C1c2cccnc2C(=O)N1c1ccc(Cc2ccc(N3C(=O)c4cccnc4C3=O)cc2)cc1
InChIInChI=1S/C27H16N4O4/c32-24-20-3-1-13-28-22(20)26(34)30(24)18-9-5-16(6-10-18)15-17-7-11-19(12-8-17)31-25(33)21-4-2-14-29-23(21)27(31)35/h1-14H,15H2
InChIKeyKOCAGHHMBBTUKU-UHFFFAOYSA-N
MW460.45 g/mol
LogP3.67
Rot. Bonds4

About 6-[4-[[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]methyl]phenyl]pyrrolo[3,4-b]pyridine-5,7-dione

6-[4-[[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]methyl]phenyl]pyrrolo[3,4-b]pyridine-5,7-dione (PubChem CID 1306086) has the molecular formula C27H16N4O4 and a molecular weight of 460.45 g/mol. Its IUPAC name is 6-[4-[[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]methyl]phenyl]pyrrolo[3,4-b]pyridine-5,7-dione.

Molecular Properties

Compound Name6-[4-[[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]methyl]phenyl]pyrrolo[3,4-b]pyridine-5,7-dione
PubChem CID1306086
Molecular FormulaC27H16N4O4
Molecular Weight460.45 g/mol
Exact Mass460.12
IUPAC Name6-[4-[[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]methyl]phenyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESO=C1c2cccnc2C(=O)N1c1ccc(Cc2ccc(N3C(=O)c4cccnc4C3=O)cc2)cc1
InChIInChI=1S/C27H16N4O4/c32-24-20-3-1-13-28-22(20)26(34)30(24)18-9-5-16(6-10-18)15-17-7-11-19(12-8-17)31-25(33)21-4-2-14-29-23(21)27(31)35/h1-14H,15H2
InChIKeyKOCAGHHMBBTUKU-UHFFFAOYSA-N
XLogP3.67
TPSA100.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 53.67
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-[[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]methyl]phenyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The IUPAC name of 6-[4-[[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]methyl]phenyl]pyrrolo[3,4-b]pyridine-5,7-dione (CID 1306086) is 6-[4-[[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]methyl]phenyl]pyrrolo[3,4-b]pyridine-5,7-dione.
What is the SMILES notation for 6-[4-[[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]methyl]phenyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The canonical SMILES for 6-[4-[[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]methyl]phenyl]pyrrolo[3,4-b]pyridine-5,7-dione is O=C1c2cccnc2C(=O)N1c1ccc(Cc2ccc(N3C(=O)c4cccnc4C3=O)cc2)cc1.
What is the InChIKey of 6-[4-[[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]methyl]phenyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The InChIKey is KOCAGHHMBBTUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16N4O4/c32-24-20-3-1-13-28-22(20)26(34)30(24)18-9-5-16(6-10-18)15-17-7-11-19(12-8-17)31-25(33)21-4-2-14-29-23(21)27(31)35/h1-14H,15H2.
What are the key properties of 6-[4-[[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]methyl]phenyl]pyrrolo[3,4-b]pyridine-5,7-dione?
6-[4-[[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]methyl]phenyl]pyrrolo[3,4-b]pyridine-5,7-dione has a molecular weight of 460.45 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]methyl]phenyl]pyrrolo[3,4-b]pyridine-5,7-dione is sourced from PubChem (CID 1306086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).