2-[(6R,8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carboxylic acid;methyl 2-[(6R,8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carboxylate

C43H42Cl2N6O4 — CID 159758914

About 2-[(6R,8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carboxylic acid;methyl 2-[(6R,8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carboxylate

2-[(6R,8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carboxylic acid;methyl 2-[(6R,8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carboxylate (PubChem CID 159758914) has the molecular formula C43H42Cl2N6O4 and a molecular weight of 777.75 g/mol. Its IUPAC name is 2-[(6R,8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carboxylic acid;methyl 2-[(6R,8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: 2-[(6R,8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carboxylic acid;methyl 2-[(6R,8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carboxylate
• PubChem CID: 159758914
• Molecular Formula: C43H42Cl2N6O4
• Molecular Weight: 777.75 g/mol
• Exact Mass: 776.26
• IUPAC Name: 2-[(6R,8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carboxylic acid;methyl 2-[(6R,8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carboxylate
• SMILES: COC(=O)c1cccnc1N1CCN2[C@@H](CC[C@@H]2C#Cc2cccc(Cl)c2)C1.O=C(O)c1cccnc1N1CCN2[C@@H](CC[C@@H]2C#Cc2cccc(Cl)c2)C1
• InChI: InChI=1S/C22H22ClN3O2.C21H20ClN3O2/c1-28-22(27)20-6-3-11-24-21(20)25-12-13-26-18(9-10-19(26)15-25)8-7-16-4-2-5-17(23)14-16;22-16-4-1-3-15(13-16)6-7-17-8-9-18-14-24(11-12-25(17)18)20-19(21(26)27)5-2-10-23-20/h2-6,11,14,18-19H,9-10,12-13,15H2,1H3;1-5,10,13,17-18H,8-9,11-12,14H2,(H,26,27)/t18-,19-;17-,18-/m00/s1
• InChIKey: NEPXPDBGUSCPPA-WQJWPQKUSA-N
• XLogP: 6.36
• TPSA: 102.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.75
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(6R,8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carboxylic acid;methyl 2-[(6R,8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carboxylate?

The IUPAC name of 2-[(6R,8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carboxylic acid;methyl 2-[(6R,8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carboxylate (CID 159758914) is 2-[(6R,8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carboxylic acid;methyl 2-[(6R,8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carboxylate.

What is the SMILES notation for 2-[(6R,8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carboxylic acid;methyl 2-[(6R,8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carboxylate?

The canonical SMILES for 2-[(6R,8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carboxylic acid;methyl 2-[(6R,8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carboxylate is COC(=O)c1cccnc1N1CCN2[C@@H](CC[C@@H]2C#Cc2cccc(Cl)c2)C1.O=C(O)c1cccnc1N1CCN2[C@@H](CC[C@@H]2C#Cc2cccc(Cl)c2)C1.

What is the InChIKey of 2-[(6R,8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carboxylic acid;methyl 2-[(6R,8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carboxylate?

The InChIKey is NEPXPDBGUSCPPA-WQJWPQKUSA-N. The full InChI is InChI=1S/C22H22ClN3O2.C21H20ClN3O2/c1-28-22(27)20-6-3-11-24-21(20)25-12-13-26-18(9-10-19(26)15-25)8-7-16-4-2-5-17(23)14-16;22-16-4-1-3-15(13-16)6-7-17-8-9-18-14-24(11-12-25(17)18)20-19(21(26)27)5-2-10-23-20/h2-6,11,14,18-19H,9-10,12-13,15H2,1H3;1-5,10,13,17-18H,8-9,11-12,14H2,(H,26,27)/t18-,19-;17-,18-/m00/s1.

What are the key properties of 2-[(6R,8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carboxylic acid;methyl 2-[(6R,8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carboxylate?

2-[(6R,8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carboxylic acid;methyl 2-[(6R,8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carboxylate has a molecular weight of 777.75 g/mol, XLogP of 6.36, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6R,8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carboxylic acid;methyl 2-[(6R,8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 159758914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).