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

C25H26ClN3O3 — CID 17240538

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

[4-(2-chloro-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 17240538) has the molecular formula C25H26ClN3O3 and a molecular weight of 451.95 g/mol. Its IUPAC name is [4-(2-chloro-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-(2-chloro-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(4-methylpiperidin-1-yl)methanone
• PubChem CID: 17240538
• Molecular Formula: C25H26ClN3O3
• Molecular Weight: 451.95 g/mol
• Exact Mass: 451.17
• IUPAC Name: [4-(2-chloro-5-nitrophenyl)-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([N+](=O)[O-])ccc2Cl)N3)CC1
• InChI: InChI=1S/C25H26ClN3O3/c1-15-9-11-28(12-10-15)25(30)16-5-8-23-20(13-16)18-3-2-4-19(18)24(27-23)21-14-17(29(31)32)6-7-22(21)26/h2-3,5-8,13-15,18-19,24,27H,4,9-12H2,1H3
• InChIKey: ILWOMIVXOPPRMS-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 75.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.95
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [4-(2-chloro-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(4-methylpiperidin-1-yl)methanone (CID 17240538) is [4-(2-chloro-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(4-methylpiperidin-1-yl)methanone.

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

The canonical SMILES for [4-(2-chloro-5-nitrophenyl)-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([N+](=O)[O-])ccc2Cl)N3)CC1.

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

The InChIKey is ILWOMIVXOPPRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O3/c1-15-9-11-28(12-10-15)25(30)16-5-8-23-20(13-16)18-3-2-4-19(18)24(27-23)21-14-17(29(31)32)6-7-22(21)26/h2-3,5-8,13-15,18-19,24,27H,4,9-12H2,1H3.

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

[4-(2-chloro-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 451.95 g/mol, XLogP of 5.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-chloro-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 17240538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).