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

C20H17Cl2NO2 — CID 1282307

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

methyl 4-[(3aR,4R,9bS)-6,7-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate (PubChem CID 1282307) has the molecular formula C20H17Cl2NO2 and a molecular weight of 374.27 g/mol. Its IUPAC name is methyl 4-[(3aR,4R,9bS)-6,7-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(3aR,4R,9bS)-6,7-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
• PubChem CID: 1282307
• Molecular Formula: C20H17Cl2NO2
• Molecular Weight: 374.27 g/mol
• Exact Mass: 373.06
• IUPAC Name: methyl 4-[(3aR,4R,9bS)-6,7-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
• SMILES: COC(=O)c1ccc([C@@H]2Nc3c(ccc(Cl)c3Cl)[C@H]3C=CC[C@H]32)cc1
• InChI: InChI=1S/C20H17Cl2NO2/c1-25-20(24)12-7-5-11(6-8-12)18-14-4-2-3-13(14)15-9-10-16(21)17(22)19(15)23-18/h2-3,5-10,13-14,18,23H,4H2,1H3/t13-,14+,18-/m0/s1
• InChIKey: KMDMPHKAQWYQLY-IYOUNJFTSA-N
• XLogP: 5.61
• 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	374.27
LogP ≤ 5	5.61
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,9bS)-6,7-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?

The IUPAC name of methyl 4-[(3aR,4R,9bS)-6,7-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate (CID 1282307) is methyl 4-[(3aR,4R,9bS)-6,7-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate.

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

The canonical SMILES for methyl 4-[(3aR,4R,9bS)-6,7-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate is COC(=O)c1ccc([C@@H]2Nc3c(ccc(Cl)c3Cl)[C@H]3C=CC[C@H]32)cc1.

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

The InChIKey is KMDMPHKAQWYQLY-IYOUNJFTSA-N. The full InChI is InChI=1S/C20H17Cl2NO2/c1-25-20(24)12-7-5-11(6-8-12)18-14-4-2-3-13(14)15-9-10-16(21)17(22)19(15)23-18/h2-3,5-10,13-14,18,23H,4H2,1H3/t13-,14+,18-/m0/s1.

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

methyl 4-[(3aR,4R,9bS)-6,7-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate has a molecular weight of 374.27 g/mol, XLogP of 5.61, 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,9bS)-6,7-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate is sourced from PubChem (CID 1282307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).