morpholin-4-yl-[4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]methanone

C26H30N2O2 — CID 17239095

About morpholin-4-yl-[4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]methanone

morpholin-4-yl-[4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]methanone (PubChem CID 17239095) has the molecular formula C26H30N2O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is morpholin-4-yl-[4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]methanone.

Molecular Properties

• Compound Name: morpholin-4-yl-[4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]methanone
• PubChem CID: 17239095
• Molecular Formula: C26H30N2O2
• Molecular Weight: 402.54 g/mol
• Exact Mass: 402.23
• IUPAC Name: morpholin-4-yl-[4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]methanone
• SMILES: CC(C)c1ccc(C2Nc3c(C(=O)N4CCOCC4)cccc3C3C=CCC32)cc1
• InChI: InChI=1S/C26H30N2O2/c1-17(2)18-9-11-19(12-10-18)24-21-6-3-5-20(21)22-7-4-8-23(25(22)27-24)26(29)28-13-15-30-16-14-28/h3-5,7-12,17,20-21,24,27H,6,13-16H2,1-2H3
• InChIKey: GRLPFYJDHIHMFO-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.54
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
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 morpholin-4-yl-[4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]methanone?

The IUPAC name of morpholin-4-yl-[4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]methanone (CID 17239095) is morpholin-4-yl-[4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]methanone.

What is the SMILES notation for morpholin-4-yl-[4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]methanone?

The canonical SMILES for morpholin-4-yl-[4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]methanone is CC(C)c1ccc(C2Nc3c(C(=O)N4CCOCC4)cccc3C3C=CCC32)cc1.

What is the InChIKey of morpholin-4-yl-[4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]methanone?

The InChIKey is GRLPFYJDHIHMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2/c1-17(2)18-9-11-19(12-10-18)24-21-6-3-5-20(21)22-7-4-8-23(25(22)27-24)26(29)28-13-15-30-16-14-28/h3-5,7-12,17,20-21,24,27H,6,13-16H2,1-2H3.

What are the key properties of morpholin-4-yl-[4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]methanone?

morpholin-4-yl-[4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]methanone has a molecular weight of 402.54 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for morpholin-4-yl-[4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]methanone is sourced from PubChem (CID 17239095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).