(3aR,4R,9bS)-4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C21H21BrN2O4 — CID 41201433

About (3aR,4R,9bS)-4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aR,4R,9bS)-4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 41201433) has the molecular formula C21H21BrN2O4 and a molecular weight of 445.31 g/mol. Its IUPAC name is (3aR,4R,9bS)-4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aR,4R,9bS)-4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 41201433
• Molecular Formula: C21H21BrN2O4
• Molecular Weight: 445.31 g/mol
• Exact Mass: 444.07
• IUPAC Name: (3aR,4R,9bS)-4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: COc1cc([C@@H]2Nc3c(C)cc([N+](=O)[O-])cc3[C@H]3C=CC[C@H]32)cc(Br)c1OC
• InChI: InChI=1S/C21H21BrN2O4/c1-11-7-13(24(25)26)10-16-14-5-4-6-15(14)20(23-19(11)16)12-8-17(22)21(28-3)18(9-12)27-2/h4-5,7-10,14-15,20,23H,6H2,1-3H3/t14-,15+,20-/m0/s1
• InChIKey: HDILAOFDMAEPHF-MDOVXXIYSA-N
• XLogP: 5.51
• TPSA: 73.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.31
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-bromo-4,5-dimethoxyphenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aR,4R,9bS)-4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 41201433) is (3aR,4R,9bS)-4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for (3aR,4R,9bS)-4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for (3aR,4R,9bS)-4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1cc([C@@H]2Nc3c(C)cc([N+](=O)[O-])cc3[C@H]3C=CC[C@H]32)cc(Br)c1OC.

What is the InChIKey of (3aR,4R,9bS)-4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is HDILAOFDMAEPHF-MDOVXXIYSA-N. The full InChI is InChI=1S/C21H21BrN2O4/c1-11-7-13(24(25)26)10-16-14-5-4-6-15(14)20(23-19(11)16)12-8-17(22)21(28-3)18(9-12)27-2/h4-5,7-10,14-15,20,23H,6H2,1-3H3/t14-,15+,20-/m0/s1.

What are the key properties of (3aR,4R,9bS)-4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

(3aR,4R,9bS)-4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 445.31 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,9bS)-4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 41201433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).