2-[4-[[6-(3,4-dihydroxyphenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]propane-2-sulfonic acid

C27H25N3O5S — CID 141272404

About 2-[4-[[6-(3,4-dihydroxyphenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]propane-2-sulfonic acid

2-[4-[[6-(3,4-dihydroxyphenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]propane-2-sulfonic acid (PubChem CID 141272404) has the molecular formula C27H25N3O5S and a molecular weight of 503.58 g/mol. Its IUPAC name is 2-[4-[[6-(3,4-dihydroxyphenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]propane-2-sulfonic acid.

Molecular Properties

• Compound Name: 2-[4-[[6-(3,4-dihydroxyphenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]propane-2-sulfonic acid
• PubChem CID: 141272404
• Molecular Formula: C27H25N3O5S
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.15
• IUPAC Name: 2-[4-[[6-(3,4-dihydroxyphenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]propane-2-sulfonic acid
• SMILES: CC(C)(c1ccc(Nc2ncc3c(n2)-c2ccccc2C(c2ccc(O)c(O)c2)C3)cc1)S(=O)(=O)O
• InChI: InChI=1S/C27H25N3O5S/c1-27(2,36(33,34)35)18-8-10-19(11-9-18)29-26-28-15-17-13-22(16-7-12-23(31)24(32)14-16)20-5-3-4-6-21(20)25(17)30-26/h3-12,14-15,22,31-32H,13H2,1-2H3,(H,28,29,30)(H,33,34,35)
• InChIKey: GUEZOROMODOMJZ-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 132.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-(3,4-dihydroxyphenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]propane-2-sulfonic acid?

The IUPAC name of 2-[4-[[6-(3,4-dihydroxyphenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]propane-2-sulfonic acid (CID 141272404) is 2-[4-[[6-(3,4-dihydroxyphenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]propane-2-sulfonic acid.

What is the SMILES notation for 2-[4-[[6-(3,4-dihydroxyphenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]propane-2-sulfonic acid?

The canonical SMILES for 2-[4-[[6-(3,4-dihydroxyphenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]propane-2-sulfonic acid is CC(C)(c1ccc(Nc2ncc3c(n2)-c2ccccc2C(c2ccc(O)c(O)c2)C3)cc1)S(=O)(=O)O.

What is the InChIKey of 2-[4-[[6-(3,4-dihydroxyphenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]propane-2-sulfonic acid?

The InChIKey is GUEZOROMODOMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5S/c1-27(2,36(33,34)35)18-8-10-19(11-9-18)29-26-28-15-17-13-22(16-7-12-23(31)24(32)14-16)20-5-3-4-6-21(20)25(17)30-26/h3-12,14-15,22,31-32H,13H2,1-2H3,(H,28,29,30)(H,33,34,35).

What are the key properties of 2-[4-[[6-(3,4-dihydroxyphenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]propane-2-sulfonic acid?

2-[4-[[6-(3,4-dihydroxyphenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]propane-2-sulfonic acid has a molecular weight of 503.58 g/mol, XLogP of 5.11, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[6-(3,4-dihydroxyphenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]propane-2-sulfonic acid is sourced from PubChem (CID 141272404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).