azepan-1-yl-[4-(2,4-dihydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]methanone

C25H28N2O3 — CID 17236791

About azepan-1-yl-[4-(2,4-dihydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]methanone

azepan-1-yl-[4-(2,4-dihydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]methanone (PubChem CID 17236791) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is azepan-1-yl-[4-(2,4-dihydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]methanone.

Molecular Properties

• Compound Name: azepan-1-yl-[4-(2,4-dihydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]methanone
• PubChem CID: 17236791
• Molecular Formula: C25H28N2O3
• Molecular Weight: 404.51 g/mol
• Exact Mass: 404.21
• IUPAC Name: azepan-1-yl-[4-(2,4-dihydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]methanone
• SMILES: O=C(c1cccc2c1NC(c1ccc(O)cc1O)C1CC=CC21)N1CCCCCC1
• InChI: InChI=1S/C25H28N2O3/c28-16-11-12-20(22(29)15-16)23-18-8-5-7-17(18)19-9-6-10-21(24(19)26-23)25(30)27-13-3-1-2-4-14-27/h5-7,9-12,15,17-18,23,26,28-29H,1-4,8,13-14H2
• InChIKey: DPAPQGTWMHAMHI-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 72.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.51
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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 azepan-1-yl-[4-(2,4-dihydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]methanone?

The IUPAC name of azepan-1-yl-[4-(2,4-dihydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]methanone (CID 17236791) is azepan-1-yl-[4-(2,4-dihydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]methanone.

What is the SMILES notation for azepan-1-yl-[4-(2,4-dihydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]methanone?

The canonical SMILES for azepan-1-yl-[4-(2,4-dihydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]methanone is O=C(c1cccc2c1NC(c1ccc(O)cc1O)C1CC=CC21)N1CCCCCC1.

What is the InChIKey of azepan-1-yl-[4-(2,4-dihydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]methanone?

The InChIKey is DPAPQGTWMHAMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c28-16-11-12-20(22(29)15-16)23-18-8-5-7-17(18)19-9-6-10-21(24(19)26-23)25(30)27-13-3-1-2-4-14-27/h5-7,9-12,15,17-18,23,26,28-29H,1-4,8,13-14H2.

What are the key properties of azepan-1-yl-[4-(2,4-dihydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]methanone?

azepan-1-yl-[4-(2,4-dihydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]methanone has a molecular weight of 404.51 g/mol, XLogP of 4.94, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for azepan-1-yl-[4-(2,4-dihydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]methanone is sourced from PubChem (CID 17236791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).