methyl 4-[(3aR,4R,9bR)-7-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate

C21H20ClNO2 — CID 124789319

About methyl 4-[(3aR,4R,9bR)-7-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate

methyl 4-[(3aR,4R,9bR)-7-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate (PubChem CID 124789319) has the molecular formula C21H20ClNO2 and a molecular weight of 353.85 g/mol. Its IUPAC name is methyl 4-[(3aR,4R,9bR)-7-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(3aR,4R,9bR)-7-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
• PubChem CID: 124789319
• Molecular Formula: C21H20ClNO2
• Molecular Weight: 353.85 g/mol
• Exact Mass: 353.12
• IUPAC Name: methyl 4-[(3aR,4R,9bR)-7-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
• SMILES: COC(=O)c1ccc([C@@H]2Nc3c(ccc(Cl)c3C)[C@@H]3C=CC[C@H]32)cc1
• InChI: InChI=1S/C21H20ClNO2/c1-12-18(22)11-10-17-15-4-3-5-16(15)20(23-19(12)17)13-6-8-14(9-7-13)21(24)25-2/h3-4,6-11,15-16,20,23H,5H2,1-2H3/t15-,16-,20+/m1/s1
• InChIKey: GLKIWAHHXQBFKU-QINHECLXSA-N
• XLogP: 5.26
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	353.85
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 methyl 4-[(3aR,4R,9bR)-7-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?

The IUPAC name of methyl 4-[(3aR,4R,9bR)-7-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate (CID 124789319) is methyl 4-[(3aR,4R,9bR)-7-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate.

What is the SMILES notation for methyl 4-[(3aR,4R,9bR)-7-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?

The canonical SMILES for methyl 4-[(3aR,4R,9bR)-7-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate is COC(=O)c1ccc([C@@H]2Nc3c(ccc(Cl)c3C)[C@@H]3C=CC[C@H]32)cc1.

What is the InChIKey of methyl 4-[(3aR,4R,9bR)-7-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?

The InChIKey is GLKIWAHHXQBFKU-QINHECLXSA-N. The full InChI is InChI=1S/C21H20ClNO2/c1-12-18(22)11-10-17-15-4-3-5-16(15)20(23-19(12)17)13-6-8-14(9-7-13)21(24)25-2/h3-4,6-11,15-16,20,23H,5H2,1-2H3/t15-,16-,20+/m1/s1.

What are the key properties of methyl 4-[(3aR,4R,9bR)-7-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?

methyl 4-[(3aR,4R,9bR)-7-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate has a molecular weight of 353.85 g/mol, XLogP of 5.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(3aR,4R,9bR)-7-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate is sourced from PubChem (CID 124789319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).