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

C25H27N3O3 — CID 7396345

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

[(3aR,4R,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-[(2S)-2-methylpiperidin-1-yl]methanone (PubChem CID 7396345) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is [(3aR,4R,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-[(2S)-2-methylpiperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(3aR,4R,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-[(2S)-2-methylpiperidin-1-yl]methanone
• PubChem CID: 7396345
• Molecular Formula: C25H27N3O3
• Molecular Weight: 417.51 g/mol
• Exact Mass: 417.21
• IUPAC Name: [(3aR,4R,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-[(2S)-2-methylpiperidin-1-yl]methanone
• SMILES: C[C@H]1CCCCN1C(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1cccc([N+](=O)[O-])c1)N2
• InChI: InChI=1S/C25H27N3O3/c1-16-6-2-3-13-27(16)25(29)18-11-12-23-22(15-18)20-9-5-10-21(20)24(26-23)17-7-4-8-19(14-17)28(30)31/h4-5,7-9,11-12,14-16,20-21,24,26H,2-3,6,10,13H2,1H3/t16-,20-,21+,24-/m0/s1
• InChIKey: KOLACZLVBICEFL-WPIDTTEISA-N
• XLogP: 5.44
• TPSA: 75.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.51
LogP ≤ 5	5.44
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 [(3aR,4R,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-[(2S)-2-methylpiperidin-1-yl]methanone?

The IUPAC name of [(3aR,4R,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-[(2S)-2-methylpiperidin-1-yl]methanone (CID 7396345) is [(3aR,4R,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-[(2S)-2-methylpiperidin-1-yl]methanone.

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

The canonical SMILES for [(3aR,4R,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-[(2S)-2-methylpiperidin-1-yl]methanone is C[C@H]1CCCCN1C(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1cccc([N+](=O)[O-])c1)N2.

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

The InChIKey is KOLACZLVBICEFL-WPIDTTEISA-N. The full InChI is InChI=1S/C25H27N3O3/c1-16-6-2-3-13-27(16)25(29)18-11-12-23-22(15-18)20-9-5-10-21(20)24(26-23)17-7-4-8-19(14-17)28(30)31/h4-5,7-9,11-12,14-16,20-21,24,26H,2-3,6,10,13H2,1H3/t16-,20-,21+,24-/m0/s1.

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

[(3aR,4R,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-[(2S)-2-methylpiperidin-1-yl]methanone has a molecular weight of 417.51 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4R,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-[(2S)-2-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 7396345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).