4-(8-anilino-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenol

C25H24N2O2 — CID 17238203

About 4-(8-anilino-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenol

4-(8-anilino-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenol (PubChem CID 17238203) has the molecular formula C25H24N2O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 4-(8-anilino-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenol.

Molecular Properties

• Compound Name: 4-(8-anilino-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenol
• PubChem CID: 17238203
• Molecular Formula: C25H24N2O2
• Molecular Weight: 384.48 g/mol
• Exact Mass: 384.18
• IUPAC Name: 4-(8-anilino-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenol
• SMILES: COc1cc(C2Nc3ccc(Nc4ccccc4)cc3C3C=CCC32)ccc1O
• InChI: InChI=1S/C25H24N2O2/c1-29-24-14-16(10-13-23(24)28)25-20-9-5-8-19(20)21-15-18(11-12-22(21)27-25)26-17-6-3-2-4-7-17/h2-8,10-15,19-20,25-28H,9H2,1H3
• InChIKey: GUYYBPAAGOIXER-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 53.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.48
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(8-anilino-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenol?

The IUPAC name of 4-(8-anilino-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenol (CID 17238203) is 4-(8-anilino-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenol.

What is the SMILES notation for 4-(8-anilino-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenol?

The canonical SMILES for 4-(8-anilino-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenol is COc1cc(C2Nc3ccc(Nc4ccccc4)cc3C3C=CCC32)ccc1O.

What is the InChIKey of 4-(8-anilino-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenol?

The InChIKey is GUYYBPAAGOIXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2/c1-29-24-14-16(10-13-23(24)28)25-20-9-5-8-19(20)21-15-18(11-12-22(21)27-25)26-17-6-3-2-4-7-17/h2-8,10-15,19-20,25-28H,9H2,1H3.

What are the key properties of 4-(8-anilino-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenol?

4-(8-anilino-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenol has a molecular weight of 384.48 g/mol, XLogP of 5.97, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(8-anilino-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenol is sourced from PubChem (CID 17238203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).