[4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-piperidin-1-ylmethanone

C28H28N2O2 — CID 17243365

About [4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-piperidin-1-ylmethanone

[4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-piperidin-1-ylmethanone (PubChem CID 17243365) has the molecular formula C28H28N2O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is [4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-piperidin-1-ylmethanone.

Molecular Properties

• Compound Name: [4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-piperidin-1-ylmethanone
• PubChem CID: 17243365
• Molecular Formula: C28H28N2O2
• Molecular Weight: 424.54 g/mol
• Exact Mass: 424.22
• IUPAC Name: [4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-piperidin-1-ylmethanone
• SMILES: O=C(c1cccc2c1NC(c1c(O)ccc3ccccc13)C1CC=CC21)N1CCCCC1
• InChI: InChI=1S/C28H28N2O2/c31-24-15-14-18-8-2-3-9-19(18)25(24)27-22-12-6-10-20(22)21-11-7-13-23(26(21)29-27)28(32)30-16-4-1-5-17-30/h2-3,6-11,13-15,20,22,27,29,31H,1,4-5,12,16-17H2
• InChIKey: SVSHSLAUPPJOCG-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 52.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.54
LogP ≤ 5	6.00
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-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-piperidin-1-ylmethanone?

The IUPAC name of [4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-piperidin-1-ylmethanone (CID 17243365) is [4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-piperidin-1-ylmethanone.

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

The canonical SMILES for [4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-piperidin-1-ylmethanone is O=C(c1cccc2c1NC(c1c(O)ccc3ccccc13)C1CC=CC21)N1CCCCC1.

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

The InChIKey is SVSHSLAUPPJOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O2/c31-24-15-14-18-8-2-3-9-19(18)25(24)27-22-12-6-10-20(22)21-11-7-13-23(26(21)29-27)28(32)30-16-4-1-5-17-30/h2-3,6-11,13-15,20,22,27,29,31H,1,4-5,12,16-17H2.

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

[4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-piperidin-1-ylmethanone has a molecular weight of 424.54 g/mol, XLogP of 6.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 17243365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).