2,4-dichloro-6-[8-(diethylamino)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol

C22H24Cl2N2O — CID 17239625

About 2,4-dichloro-6-[8-(diethylamino)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol

2,4-dichloro-6-[8-(diethylamino)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol (PubChem CID 17239625) has the molecular formula C22H24Cl2N2O and a molecular weight of 403.35 g/mol. Its IUPAC name is 2,4-dichloro-6-[8-(diethylamino)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol.

Molecular Properties

• Compound Name: 2,4-dichloro-6-[8-(diethylamino)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol
• PubChem CID: 17239625
• Molecular Formula: C22H24Cl2N2O
• Molecular Weight: 403.35 g/mol
• Exact Mass: 402.13
• IUPAC Name: 2,4-dichloro-6-[8-(diethylamino)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol
• SMILES: CCN(CC)c1ccc2c(c1)C1C=CCC1C(c1cc(Cl)cc(Cl)c1O)N2
• InChI: InChI=1S/C22H24Cl2N2O/c1-3-26(4-2)14-8-9-20-17(12-14)15-6-5-7-16(15)21(25-20)18-10-13(23)11-19(24)22(18)27/h5-6,8-12,15-16,21,25,27H,3-4,7H2,1-2H3
• InChIKey: SAEGMNSIGXCYQW-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 35.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.35
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 2,4-dichloro-6-[8-(diethylamino)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol?

The IUPAC name of 2,4-dichloro-6-[8-(diethylamino)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol (CID 17239625) is 2,4-dichloro-6-[8-(diethylamino)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol.

What is the SMILES notation for 2,4-dichloro-6-[8-(diethylamino)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol?

The canonical SMILES for 2,4-dichloro-6-[8-(diethylamino)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol is CCN(CC)c1ccc2c(c1)C1C=CCC1C(c1cc(Cl)cc(Cl)c1O)N2.

What is the InChIKey of 2,4-dichloro-6-[8-(diethylamino)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol?

The InChIKey is SAEGMNSIGXCYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O/c1-3-26(4-2)14-8-9-20-17(12-14)15-6-5-7-16(15)21(25-20)18-10-13(23)11-19(24)22(18)27/h5-6,8-12,15-16,21,25,27H,3-4,7H2,1-2H3.

What are the key properties of 2,4-dichloro-6-[8-(diethylamino)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol?

2,4-dichloro-6-[8-(diethylamino)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol has a molecular weight of 403.35 g/mol, XLogP of 6.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-6-[8-(diethylamino)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol is sourced from PubChem (CID 17239625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).