5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-12H-quinolino[2,3-b]acridine-7,14-dione

C25H20N2O5 — CID 89244582

IUPAC5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-12H-quinolino[2,3-b]acridine-7,14-dione
SMILESO=c1c2ccccc2[nH]c2cc3c(=O)c4ccccc4n([C@H]4CC(O)[C@@H](CO)O4)c3cc12
InChIInChI=1S/C25H20N2O5/c28-12-22-21(29)11-23(32-22)27-19-8-4-2-6-14(19)25(31)16-9-18-15(10-20(16)27)24(30)13-5-1-3-7-17(13)26-18/h1-10,21-23,28-29H,11-12H2,(H,26,30)/t21?,22-,23-/m1/s1
InChIKeyNCTKWKCMWHGCLA-XMCWYHTOSA-N
MW428.44 g/mol
LogP2.79
Rot. Bonds2

About 5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-12H-quinolino[2,3-b]acridine-7,14-dione

5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-12H-quinolino[2,3-b]acridine-7,14-dione (PubChem CID 89244582) has the molecular formula C25H20N2O5 and a molecular weight of 428.44 g/mol. Its IUPAC name is 5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-12H-quinolino[2,3-b]acridine-7,14-dione.

Molecular Properties

Compound Name5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-12H-quinolino[2,3-b]acridine-7,14-dione
PubChem CID89244582
Molecular FormulaC25H20N2O5
Molecular Weight428.44 g/mol
Exact Mass428.14
IUPAC Name5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-12H-quinolino[2,3-b]acridine-7,14-dione
SMILESO=c1c2ccccc2[nH]c2cc3c(=O)c4ccccc4n([C@H]4CC(O)[C@@H](CO)O4)c3cc12
InChIInChI=1S/C25H20N2O5/c28-12-22-21(29)11-23(32-22)27-19-8-4-2-6-14(19)25(31)16-9-18-15(10-20(16)27)24(30)13-5-1-3-7-17(13)26-18/h1-10,21-23,28-29H,11-12H2,(H,26,30)/t21?,22-,23-/m1/s1
InChIKeyNCTKWKCMWHGCLA-XMCWYHTOSA-N
XLogP2.79
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-12H-quinolino[2,3-b]acridine-7,14-dione?
The IUPAC name of 5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-12H-quinolino[2,3-b]acridine-7,14-dione (CID 89244582) is 5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-12H-quinolino[2,3-b]acridine-7,14-dione.
What is the SMILES notation for 5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-12H-quinolino[2,3-b]acridine-7,14-dione?
The canonical SMILES for 5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-12H-quinolino[2,3-b]acridine-7,14-dione is O=c1c2ccccc2[nH]c2cc3c(=O)c4ccccc4n([C@H]4CC(O)[C@@H](CO)O4)c3cc12.
What is the InChIKey of 5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-12H-quinolino[2,3-b]acridine-7,14-dione?
The InChIKey is NCTKWKCMWHGCLA-XMCWYHTOSA-N. The full InChI is InChI=1S/C25H20N2O5/c28-12-22-21(29)11-23(32-22)27-19-8-4-2-6-14(19)25(31)16-9-18-15(10-20(16)27)24(30)13-5-1-3-7-17(13)26-18/h1-10,21-23,28-29H,11-12H2,(H,26,30)/t21?,22-,23-/m1/s1.
What are the key properties of 5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-12H-quinolino[2,3-b]acridine-7,14-dione?
5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-12H-quinolino[2,3-b]acridine-7,14-dione has a molecular weight of 428.44 g/mol, XLogP of 2.79, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-12H-quinolino[2,3-b]acridine-7,14-dione is sourced from PubChem (CID 89244582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).