(3R)-2-[(2-chlorophenyl)methyl]-N-cyclooctyl-6-(furan-2-yl)-3-methyl-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide

C28H32ClN3O3 — CID 92704976

About (3R)-2-[(2-chlorophenyl)methyl]-N-cyclooctyl-6-(furan-2-yl)-3-methyl-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide

(3R)-2-[(2-chlorophenyl)methyl]-N-cyclooctyl-6-(furan-2-yl)-3-methyl-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide (PubChem CID 92704976) has the molecular formula C28H32ClN3O3 and a molecular weight of 494.04 g/mol. Its IUPAC name is (3R)-2-[(2-chlorophenyl)methyl]-N-cyclooctyl-6-(furan-2-yl)-3-methyl-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-2-[(2-chlorophenyl)methyl]-N-cyclooctyl-6-(furan-2-yl)-3-methyl-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide
• PubChem CID: 92704976
• Molecular Formula: C28H32ClN3O3
• Molecular Weight: 494.04 g/mol
• Exact Mass: 493.21
• IUPAC Name: (3R)-2-[(2-chlorophenyl)methyl]-N-cyclooctyl-6-(furan-2-yl)-3-methyl-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide
• SMILES: C[C@]1(C(=O)NC2CCCCCCC2)Cn2c(ccc2-c2ccco2)C(=O)N1Cc1ccccc1Cl
• InChI: InChI=1S/C28H32ClN3O3/c1-28(27(34)30-21-11-5-3-2-4-6-12-21)19-31-23(25-14-9-17-35-25)15-16-24(31)26(33)32(28)18-20-10-7-8-13-22(20)29/h7-10,13-17,21H,2-6,11-12,18-19H2,1H3,(H,30,34)/t28-/m1/s1
• InChIKey: KOLQSLGVYRRVTQ-MUUNZHRXSA-N
• XLogP: 6.05
• TPSA: 67.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.04
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(2-chlorophenyl)methyl]-N-cyclooctyl-6-(furan-2-yl)-3-methyl-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide?

The IUPAC name of (3R)-2-[(2-chlorophenyl)methyl]-N-cyclooctyl-6-(furan-2-yl)-3-methyl-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide (CID 92704976) is (3R)-2-[(2-chlorophenyl)methyl]-N-cyclooctyl-6-(furan-2-yl)-3-methyl-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide.

What is the SMILES notation for (3R)-2-[(2-chlorophenyl)methyl]-N-cyclooctyl-6-(furan-2-yl)-3-methyl-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide?

The canonical SMILES for (3R)-2-[(2-chlorophenyl)methyl]-N-cyclooctyl-6-(furan-2-yl)-3-methyl-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide is C[C@]1(C(=O)NC2CCCCCCC2)Cn2c(ccc2-c2ccco2)C(=O)N1Cc1ccccc1Cl.

What is the InChIKey of (3R)-2-[(2-chlorophenyl)methyl]-N-cyclooctyl-6-(furan-2-yl)-3-methyl-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide?

The InChIKey is KOLQSLGVYRRVTQ-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H32ClN3O3/c1-28(27(34)30-21-11-5-3-2-4-6-12-21)19-31-23(25-14-9-17-35-25)15-16-24(31)26(33)32(28)18-20-10-7-8-13-22(20)29/h7-10,13-17,21H,2-6,11-12,18-19H2,1H3,(H,30,34)/t28-/m1/s1.

What are the key properties of (3R)-2-[(2-chlorophenyl)methyl]-N-cyclooctyl-6-(furan-2-yl)-3-methyl-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide?

(3R)-2-[(2-chlorophenyl)methyl]-N-cyclooctyl-6-(furan-2-yl)-3-methyl-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide has a molecular weight of 494.04 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-2-[(2-chlorophenyl)methyl]-N-cyclooctyl-6-(furan-2-yl)-3-methyl-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide is sourced from PubChem (CID 92704976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).