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-carboxamide;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

C42H41Cl2N7O3 — CID 159678342

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-carboxamide;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

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-carboxamide;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 (PubChem CID 159678342) has the molecular formula C42H41Cl2N7O3 and a molecular weight of 762.74 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-carboxamide;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.

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-carboxamide;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
• PubChem CID: 159678342
• Molecular Formula: C42H41Cl2N7O3
• Molecular Weight: 762.74 g/mol
• Exact Mass: 761.26
• 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-carboxamide;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
• SMILES: NC(=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/C21H21ClN4O.C21H20ClN3O2/c22-16-4-1-3-15(13-16)6-7-17-8-9-18-14-25(11-12-26(17)18)21-19(20(23)27)5-2-10-24-21;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/h1-5,10,13,17-18H,8-9,11-12,14H2,(H2,23,27);1-5,10,13,17-18H,8-9,11-12,14H2,(H,26,27)/t2*17-,18-/m00/s1
• InChIKey: MUWZEUBIAMETCM-VIIMOKPPSA-N
• XLogP: 5.68
• TPSA: 119.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.74
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-carboxamide;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?

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-carboxamide;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 (CID 159678342) 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-carboxamide;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.

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-carboxamide;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?

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-carboxamide;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 is NC(=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-carboxamide;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?

The InChIKey is MUWZEUBIAMETCM-VIIMOKPPSA-N. The full InChI is InChI=1S/C21H21ClN4O.C21H20ClN3O2/c22-16-4-1-3-15(13-16)6-7-17-8-9-18-14-25(11-12-26(17)18)21-19(20(23)27)5-2-10-24-21;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/h1-5,10,13,17-18H,8-9,11-12,14H2,(H2,23,27);1-5,10,13,17-18H,8-9,11-12,14H2,(H,26,27)/t2*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-carboxamide;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?

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-carboxamide;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 has a molecular weight of 762.74 g/mol, XLogP of 5.68, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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-carboxamide;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 is sourced from PubChem (CID 159678342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).