5-[3-(2,5-dioxopyrrol-1-yl)propyl]-12H-quinolino[2,3-b]acridine-7,14-dione

C27H19N3O4 — CID 59593618

IUPAC5-[3-(2,5-dioxopyrrol-1-yl)propyl]-12H-quinolino[2,3-b]acridine-7,14-dione
SMILESO=C1C=CC(=O)N1CCCn1c2ccccc2c(=O)c2cc3[nH]c4ccccc4c(=O)c3cc21
InChIInChI=1S/C27H19N3O4/c31-24-10-11-25(32)30(24)13-5-12-29-22-9-4-2-7-17(22)27(34)19-14-21-18(15-23(19)29)26(33)16-6-1-3-8-20(16)28-21/h1-4,6-11,14-15H,5,12-13H2,(H,28,33)
InChIKeyWDTWFGRPDSEWRE-UHFFFAOYSA-N
MW449.47 g/mol
LogP3.46
Rot. Bonds4

About 5-[3-(2,5-dioxopyrrol-1-yl)propyl]-12H-quinolino[2,3-b]acridine-7,14-dione

5-[3-(2,5-dioxopyrrol-1-yl)propyl]-12H-quinolino[2,3-b]acridine-7,14-dione (PubChem CID 59593618) has the molecular formula C27H19N3O4 and a molecular weight of 449.47 g/mol. Its IUPAC name is 5-[3-(2,5-dioxopyrrol-1-yl)propyl]-12H-quinolino[2,3-b]acridine-7,14-dione.

Molecular Properties

Compound Name5-[3-(2,5-dioxopyrrol-1-yl)propyl]-12H-quinolino[2,3-b]acridine-7,14-dione
PubChem CID59593618
Molecular FormulaC27H19N3O4
Molecular Weight449.47 g/mol
Exact Mass449.14
IUPAC Name5-[3-(2,5-dioxopyrrol-1-yl)propyl]-12H-quinolino[2,3-b]acridine-7,14-dione
SMILESO=C1C=CC(=O)N1CCCn1c2ccccc2c(=O)c2cc3[nH]c4ccccc4c(=O)c3cc21
InChIInChI=1S/C27H19N3O4/c31-24-10-11-25(32)30(24)13-5-12-29-22-9-4-2-7-17(22)27(34)19-14-21-18(15-23(19)29)26(33)16-6-1-3-8-20(16)28-21/h1-4,6-11,14-15H,5,12-13H2,(H,28,33)
InChIKeyWDTWFGRPDSEWRE-UHFFFAOYSA-N
XLogP3.46
TPSA92.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,5-dioxopyrrol-1-yl)propyl]-12H-quinolino[2,3-b]acridine-7,14-dione?
The IUPAC name of 5-[3-(2,5-dioxopyrrol-1-yl)propyl]-12H-quinolino[2,3-b]acridine-7,14-dione (CID 59593618) is 5-[3-(2,5-dioxopyrrol-1-yl)propyl]-12H-quinolino[2,3-b]acridine-7,14-dione.
What is the SMILES notation for 5-[3-(2,5-dioxopyrrol-1-yl)propyl]-12H-quinolino[2,3-b]acridine-7,14-dione?
The canonical SMILES for 5-[3-(2,5-dioxopyrrol-1-yl)propyl]-12H-quinolino[2,3-b]acridine-7,14-dione is O=C1C=CC(=O)N1CCCn1c2ccccc2c(=O)c2cc3[nH]c4ccccc4c(=O)c3cc21.
What is the InChIKey of 5-[3-(2,5-dioxopyrrol-1-yl)propyl]-12H-quinolino[2,3-b]acridine-7,14-dione?
The InChIKey is WDTWFGRPDSEWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O4/c31-24-10-11-25(32)30(24)13-5-12-29-22-9-4-2-7-17(22)27(34)19-14-21-18(15-23(19)29)26(33)16-6-1-3-8-20(16)28-21/h1-4,6-11,14-15H,5,12-13H2,(H,28,33).
What are the key properties of 5-[3-(2,5-dioxopyrrol-1-yl)propyl]-12H-quinolino[2,3-b]acridine-7,14-dione?
5-[3-(2,5-dioxopyrrol-1-yl)propyl]-12H-quinolino[2,3-b]acridine-7,14-dione has a molecular weight of 449.47 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,5-dioxopyrrol-1-yl)propyl]-12H-quinolino[2,3-b]acridine-7,14-dione is sourced from PubChem (CID 59593618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).