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

C25H28N2O2 — CID 17236542

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

[4-(4-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 17236542) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is [4-(4-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-(4-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(4-methylpiperidin-1-yl)methanone
• PubChem CID: 17236542
• Molecular Formula: C25H28N2O2
• Molecular Weight: 388.51 g/mol
• Exact Mass: 388.22
• IUPAC Name: [4-(4-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(c2ccc(O)cc2)N3)CC1
• InChI: InChI=1S/C25H28N2O2/c1-16-11-13-27(14-12-16)25(29)18-7-10-23-22(15-18)20-3-2-4-21(20)24(26-23)17-5-8-19(28)9-6-17/h2-3,5-10,15-16,20-21,24,26,28H,4,11-14H2,1H3
• InChIKey: CWCISQCMIPFDKX-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 52.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.51
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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-(4-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(4-methylpiperidin-1-yl)methanone?

The IUPAC name of [4-(4-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(4-methylpiperidin-1-yl)methanone (CID 17236542) is [4-(4-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(4-methylpiperidin-1-yl)methanone.

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

The canonical SMILES for [4-(4-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(c2ccc(O)cc2)N3)CC1.

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

The InChIKey is CWCISQCMIPFDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-16-11-13-27(14-12-16)25(29)18-7-10-23-22(15-18)20-3-2-4-21(20)24(26-23)17-5-8-19(28)9-6-17/h2-3,5-10,15-16,20-21,24,26,28H,4,11-14H2,1H3.

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

[4-(4-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 388.51 g/mol, XLogP of 5.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 17236542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).