(3aR,4R,9bS)-4-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C26H21BrCl2N2O4 — CID 126177332

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

(3aR,4R,9bS)-4-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126177332) has the molecular formula C26H21BrCl2N2O4 and a molecular weight of 576.27 g/mol. Its IUPAC name is (3aR,4R,9bS)-4-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aR,4R,9bS)-4-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 126177332
• Molecular Formula: C26H21BrCl2N2O4
• Molecular Weight: 576.27 g/mol
• Exact Mass: 574.01
• IUPAC Name: (3aR,4R,9bS)-4-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: COc1cc([C@@H]2Nc3c(cccc3[N+](=O)[O-])[C@H]3C=CC[C@H]32)cc(Br)c1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C26H21BrCl2N2O4/c1-34-23-12-15(11-19(27)26(23)35-13-14-8-9-20(28)21(29)10-14)24-17-5-2-4-16(17)18-6-3-7-22(31(32)33)25(18)30-24/h2-4,6-12,16-17,24,30H,5,13H2,1H3/t16-,17+,24-/m0/s1
• InChIKey: XUPAXBLIBIYRCF-SRGWNRLKSA-N
• XLogP: 8.08
• TPSA: 73.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.27
LogP ≤ 5	8.08
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-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aR,4R,9bS)-4-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126177332) is (3aR,4R,9bS)-4-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

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

The canonical SMILES for (3aR,4R,9bS)-4-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1cc([C@@H]2Nc3c(cccc3[N+](=O)[O-])[C@H]3C=CC[C@H]32)cc(Br)c1OCc1ccc(Cl)c(Cl)c1.

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

The InChIKey is XUPAXBLIBIYRCF-SRGWNRLKSA-N. The full InChI is InChI=1S/C26H21BrCl2N2O4/c1-34-23-12-15(11-19(27)26(23)35-13-14-8-9-20(28)21(29)10-14)24-17-5-2-4-16(17)18-6-3-7-22(31(32)33)25(18)30-24/h2-4,6-12,16-17,24,30H,5,13H2,1H3/t16-,17+,24-/m0/s1.

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

(3aR,4R,9bS)-4-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 576.27 g/mol, XLogP of 8.08, 6 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-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126177332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).