[4-(3,5-dichloro-2-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(4-methylpiperidin-1-yl)methanone

C25H26Cl2N2O2 — CID 17239754

About [4-(3,5-dichloro-2-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(4-methylpiperidin-1-yl)methanone

[4-(3,5-dichloro-2-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 17239754) has the molecular formula C25H26Cl2N2O2 and a molecular weight of 457.40 g/mol. Its IUPAC name is [4-(3,5-dichloro-2-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-(3,5-dichloro-2-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(4-methylpiperidin-1-yl)methanone
• PubChem CID: 17239754
• Molecular Formula: C25H26Cl2N2O2
• Molecular Weight: 457.40 g/mol
• Exact Mass: 456.14
• IUPAC Name: [4-(3,5-dichloro-2-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(4-methylpiperidin-1-yl)methanone
• SMILES: CC1CCN(C(=O)c2ccc3c(c2)C2C=CCC2C(c2cc(Cl)cc(Cl)c2O)N3)CC1
• InChI: InChI=1S/C25H26Cl2N2O2/c1-14-7-9-29(10-8-14)25(31)15-5-6-22-19(11-15)17-3-2-4-18(17)23(28-22)20-12-16(26)13-21(27)24(20)30/h2-3,5-6,11-14,17-18,23,28,30H,4,7-10H2,1H3
• InChIKey: GVGWODVVJXQFLZ-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 52.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.40
LogP ≤ 5	6.40
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 [4-(3,5-dichloro-2-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(4-methylpiperidin-1-yl)methanone?

The IUPAC name of [4-(3,5-dichloro-2-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(4-methylpiperidin-1-yl)methanone (CID 17239754) is [4-(3,5-dichloro-2-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(4-methylpiperidin-1-yl)methanone.

What is the SMILES notation for [4-(3,5-dichloro-2-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(4-methylpiperidin-1-yl)methanone?

The canonical SMILES for [4-(3,5-dichloro-2-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2ccc3c(c2)C2C=CCC2C(c2cc(Cl)cc(Cl)c2O)N3)CC1.

What is the InChIKey of [4-(3,5-dichloro-2-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(4-methylpiperidin-1-yl)methanone?

The InChIKey is GVGWODVVJXQFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N2O2/c1-14-7-9-29(10-8-14)25(31)15-5-6-22-19(11-15)17-3-2-4-18(17)23(28-22)20-12-16(26)13-21(27)24(20)30/h2-3,5-6,11-14,17-18,23,28,30H,4,7-10H2,1H3.

What are the key properties of [4-(3,5-dichloro-2-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(4-methylpiperidin-1-yl)methanone?

[4-(3,5-dichloro-2-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 457.40 g/mol, XLogP of 6.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3,5-dichloro-2-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 17239754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).