ethyl 1-[(7R)-3-(3-bromo-2-chlorophenyl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylate

C23H26BrClN2O3 — CID 177227206

About ethyl 1-[(7R)-3-(3-bromo-2-chlorophenyl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylate

ethyl 1-[(7R)-3-(3-bromo-2-chlorophenyl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylate (PubChem CID 177227206) has the molecular formula C23H26BrClN2O3 and a molecular weight of 493.83 g/mol. Its IUPAC name is ethyl 1-[(7R)-3-(3-bromo-2-chlorophenyl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(7R)-3-(3-bromo-2-chlorophenyl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylate
• PubChem CID: 177227206
• Molecular Formula: C23H26BrClN2O3
• Molecular Weight: 493.83 g/mol
• Exact Mass: 492.08
• IUPAC Name: ethyl 1-[(7R)-3-(3-bromo-2-chlorophenyl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN([C@@H]2CCc3cc(-c4cccc(Br)c4Cl)nc(OC)c32)CC1
• InChI: InChI=1S/C23H26BrClN2O3/c1-3-30-23(28)14-9-11-27(12-10-14)19-8-7-15-13-18(26-22(29-2)20(15)19)16-5-4-6-17(24)21(16)25/h4-6,13-14,19H,3,7-12H2,1-2H3/t19-/m1/s1
• InChIKey: XTYSUKCTUJKNJG-LJQANCHMSA-N
• XLogP: 5.44
• TPSA: 51.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.83
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(7R)-3-(3-bromo-2-chlorophenyl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[(7R)-3-(3-bromo-2-chlorophenyl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylate (CID 177227206) is ethyl 1-[(7R)-3-(3-bromo-2-chlorophenyl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[(7R)-3-(3-bromo-2-chlorophenyl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[(7R)-3-(3-bromo-2-chlorophenyl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN([C@@H]2CCc3cc(-c4cccc(Br)c4Cl)nc(OC)c32)CC1.

What is the InChIKey of ethyl 1-[(7R)-3-(3-bromo-2-chlorophenyl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylate?

The InChIKey is XTYSUKCTUJKNJG-LJQANCHMSA-N. The full InChI is InChI=1S/C23H26BrClN2O3/c1-3-30-23(28)14-9-11-27(12-10-14)19-8-7-15-13-18(26-22(29-2)20(15)19)16-5-4-6-17(24)21(16)25/h4-6,13-14,19H,3,7-12H2,1-2H3/t19-/m1/s1.

What are the key properties of ethyl 1-[(7R)-3-(3-bromo-2-chlorophenyl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylate?

ethyl 1-[(7R)-3-(3-bromo-2-chlorophenyl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylate has a molecular weight of 493.83 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(7R)-3-(3-bromo-2-chlorophenyl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylate is sourced from PubChem (CID 177227206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).