5-[(6,11-dihydroxynaphtho[2,3-b]indolizine-12-carbonyl)amino]benzene-1,3-dicarboxylic acid

C25H16N2O7 — CID 90919233

IUPAC5-[(6,11-dihydroxynaphtho[2,3-b]indolizine-12-carbonyl)amino]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(NC(=O)c2c3c(O)c4ccccc4c(O)c3n3ccccc23)cc(C(=O)O)c1
InChIInChI=1S/C25H16N2O7/c28-21-15-5-1-2-6-16(15)22(29)20-19(21)18(17-7-3-4-8-27(17)20)23(30)26-14-10-12(24(31)32)9-13(11-14)25(33)34/h1-11,28-29H,(H,26,30)(H,31,32)(H,33,34)
InChIKeyIUNHEYYHYCLRHZ-UHFFFAOYSA-N
MW456.41 g/mol
LogP4.31
Rot. Bonds4

About 5-[(6,11-dihydroxynaphtho[2,3-b]indolizine-12-carbonyl)amino]benzene-1,3-dicarboxylic acid

5-[(6,11-dihydroxynaphtho[2,3-b]indolizine-12-carbonyl)amino]benzene-1,3-dicarboxylic acid (PubChem CID 90919233) has the molecular formula C25H16N2O7 and a molecular weight of 456.41 g/mol. Its IUPAC name is 5-[(6,11-dihydroxynaphtho[2,3-b]indolizine-12-carbonyl)amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[(6,11-dihydroxynaphtho[2,3-b]indolizine-12-carbonyl)amino]benzene-1,3-dicarboxylic acid
PubChem CID90919233
Molecular FormulaC25H16N2O7
Molecular Weight456.41 g/mol
Exact Mass456.10
IUPAC Name5-[(6,11-dihydroxynaphtho[2,3-b]indolizine-12-carbonyl)amino]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(NC(=O)c2c3c(O)c4ccccc4c(O)c3n3ccccc23)cc(C(=O)O)c1
InChIInChI=1S/C25H16N2O7/c28-21-15-5-1-2-6-16(15)22(29)20-19(21)18(17-7-3-4-8-27(17)20)23(30)26-14-10-12(24(31)32)9-13(11-14)25(33)34/h1-11,28-29H,(H,26,30)(H,31,32)(H,33,34)
InChIKeyIUNHEYYHYCLRHZ-UHFFFAOYSA-N
XLogP4.31
TPSA148.57 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.41
LogP ≤ 54.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(6,11-dihydroxynaphtho[2,3-b]indolizine-12-carbonyl)amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[(6,11-dihydroxynaphtho[2,3-b]indolizine-12-carbonyl)amino]benzene-1,3-dicarboxylic acid (CID 90919233) is 5-[(6,11-dihydroxynaphtho[2,3-b]indolizine-12-carbonyl)amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[(6,11-dihydroxynaphtho[2,3-b]indolizine-12-carbonyl)amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[(6,11-dihydroxynaphtho[2,3-b]indolizine-12-carbonyl)amino]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(NC(=O)c2c3c(O)c4ccccc4c(O)c3n3ccccc23)cc(C(=O)O)c1.
What is the InChIKey of 5-[(6,11-dihydroxynaphtho[2,3-b]indolizine-12-carbonyl)amino]benzene-1,3-dicarboxylic acid?
The InChIKey is IUNHEYYHYCLRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N2O7/c28-21-15-5-1-2-6-16(15)22(29)20-19(21)18(17-7-3-4-8-27(17)20)23(30)26-14-10-12(24(31)32)9-13(11-14)25(33)34/h1-11,28-29H,(H,26,30)(H,31,32)(H,33,34).
What are the key properties of 5-[(6,11-dihydroxynaphtho[2,3-b]indolizine-12-carbonyl)amino]benzene-1,3-dicarboxylic acid?
5-[(6,11-dihydroxynaphtho[2,3-b]indolizine-12-carbonyl)amino]benzene-1,3-dicarboxylic acid has a molecular weight of 456.41 g/mol, XLogP of 4.31, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6,11-dihydroxynaphtho[2,3-b]indolizine-12-carbonyl)amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 90919233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).