4-[8-(azepan-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzene-1,3-diol

C24H28N2O4S — CID 17236746

About 4-[8-(azepan-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzene-1,3-diol

4-[8-(azepan-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzene-1,3-diol (PubChem CID 17236746) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is 4-[8-(azepan-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzene-1,3-diol.

Molecular Properties

• Compound Name: 4-[8-(azepan-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzene-1,3-diol
• PubChem CID: 17236746
• Molecular Formula: C24H28N2O4S
• Molecular Weight: 440.57 g/mol
• Exact Mass: 440.18
• IUPAC Name: 4-[8-(azepan-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzene-1,3-diol
• SMILES: O=S(=O)(c1ccc2c(c1)C1C=CCC1C(c1ccc(O)cc1O)N2)N1CCCCCC1
• InChI: InChI=1S/C24H28N2O4S/c27-16-8-10-20(23(28)14-16)24-19-7-5-6-18(19)21-15-17(9-11-22(21)25-24)31(29,30)26-12-3-1-2-4-13-26/h5-6,8-11,14-15,18-19,24-25,27-28H,1-4,7,12-13H2
• InChIKey: JKOMCCPTKZDSGT-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 89.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.57
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[8-(azepan-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzene-1,3-diol?

The IUPAC name of 4-[8-(azepan-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzene-1,3-diol (CID 17236746) is 4-[8-(azepan-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzene-1,3-diol.

What is the SMILES notation for 4-[8-(azepan-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzene-1,3-diol?

The canonical SMILES for 4-[8-(azepan-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzene-1,3-diol is O=S(=O)(c1ccc2c(c1)C1C=CCC1C(c1ccc(O)cc1O)N2)N1CCCCCC1.

What is the InChIKey of 4-[8-(azepan-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzene-1,3-diol?

The InChIKey is JKOMCCPTKZDSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4S/c27-16-8-10-20(23(28)14-16)24-19-7-5-6-18(19)21-15-17(9-11-22(21)25-24)31(29,30)26-12-3-1-2-4-13-26/h5-6,8-11,14-15,18-19,24-25,27-28H,1-4,7,12-13H2.

What are the key properties of 4-[8-(azepan-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzene-1,3-diol?

4-[8-(azepan-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzene-1,3-diol has a molecular weight of 440.57 g/mol, XLogP of 4.49, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(azepan-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzene-1,3-diol is sourced from PubChem (CID 17236746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).