(3aR,4R,9bR)-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid

C27H21BrCl3NO4 — CID 126173971

About (3aR,4R,9bR)-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid

(3aR,4R,9bR)-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid (PubChem CID 126173971) has the molecular formula C27H21BrCl3NO4 and a molecular weight of 609.73 g/mol. Its IUPAC name is (3aR,4R,9bR)-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid.

Molecular Properties

• Compound Name: (3aR,4R,9bR)-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
• PubChem CID: 126173971
• Molecular Formula: C27H21BrCl3NO4
• Molecular Weight: 609.73 g/mol
• Exact Mass: 606.97
• IUPAC Name: (3aR,4R,9bR)-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
• SMILES: COc1cc([C@@H]2Nc3c(Cl)ccc(C(=O)O)c3[C@@H]3C=CC[C@H]32)cc(Br)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C27H21BrCl3NO4/c1-35-22-10-14(9-19(28)26(22)36-12-13-5-6-15(29)11-21(13)31)24-17-4-2-3-16(17)23-18(27(33)34)7-8-20(30)25(23)32-24/h2-3,5-11,16-17,24,32H,4,12H2,1H3,(H,33,34)/t16-,17-,24+/m1/s1
• InChIKey: JSEWDGDBJAGSGG-OJLQRUNKSA-N
• XLogP: 8.52
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.73
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,9bR)-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid?

The IUPAC name of (3aR,4R,9bR)-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid (CID 126173971) is (3aR,4R,9bR)-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid.

What is the SMILES notation for (3aR,4R,9bR)-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid?

The canonical SMILES for (3aR,4R,9bR)-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid is COc1cc([C@@H]2Nc3c(Cl)ccc(C(=O)O)c3[C@@H]3C=CC[C@H]32)cc(Br)c1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of (3aR,4R,9bR)-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid?

The InChIKey is JSEWDGDBJAGSGG-OJLQRUNKSA-N. The full InChI is InChI=1S/C27H21BrCl3NO4/c1-35-22-10-14(9-19(28)26(22)36-12-13-5-6-15(29)11-21(13)31)24-17-4-2-3-16(17)23-18(27(33)34)7-8-20(30)25(23)32-24/h2-3,5-11,16-17,24,32H,4,12H2,1H3,(H,33,34)/t16-,17-,24+/m1/s1.

What are the key properties of (3aR,4R,9bR)-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid?

(3aR,4R,9bR)-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid has a molecular weight of 609.73 g/mol, XLogP of 8.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,9bR)-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid is sourced from PubChem (CID 126173971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).