(1R)-1-(4-tert-butylphenyl)-N-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide

C26H31N3O2 — CID 93115188

About (1R)-1-(4-tert-butylphenyl)-N-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide

(1R)-1-(4-tert-butylphenyl)-N-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (PubChem CID 93115188) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is (1R)-1-(4-tert-butylphenyl)-N-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: (1R)-1-(4-tert-butylphenyl)-N-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
• PubChem CID: 93115188
• Molecular Formula: C26H31N3O2
• Molecular Weight: 417.55 g/mol
• Exact Mass: 417.24
• IUPAC Name: (1R)-1-(4-tert-butylphenyl)-N-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
• SMILES: CCOc1ccc(NC(=O)N2CCn3cccc3[C@H]2c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C26H31N3O2/c1-5-31-22-14-12-21(13-15-22)27-25(30)29-18-17-28-16-6-7-23(28)24(29)19-8-10-20(11-9-19)26(2,3)4/h6-16,24H,5,17-18H2,1-4H3,(H,27,30)/t24-/m1/s1
• InChIKey: FRBUYGFZATXPJP-XMMPIXPASA-N
• XLogP: 5.82
• TPSA: 46.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.55
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-tert-butylphenyl)-N-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?

The IUPAC name of (1R)-1-(4-tert-butylphenyl)-N-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (CID 93115188) is (1R)-1-(4-tert-butylphenyl)-N-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide.

What is the SMILES notation for (1R)-1-(4-tert-butylphenyl)-N-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?

The canonical SMILES for (1R)-1-(4-tert-butylphenyl)-N-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is CCOc1ccc(NC(=O)N2CCn3cccc3[C@H]2c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of (1R)-1-(4-tert-butylphenyl)-N-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?

The InChIKey is FRBUYGFZATXPJP-XMMPIXPASA-N. The full InChI is InChI=1S/C26H31N3O2/c1-5-31-22-14-12-21(13-15-22)27-25(30)29-18-17-28-16-6-7-23(28)24(29)19-8-10-20(11-9-19)26(2,3)4/h6-16,24H,5,17-18H2,1-4H3,(H,27,30)/t24-/m1/s1.

What are the key properties of (1R)-1-(4-tert-butylphenyl)-N-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?

(1R)-1-(4-tert-butylphenyl)-N-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide has a molecular weight of 417.55 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-(4-tert-butylphenyl)-N-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is sourced from PubChem (CID 93115188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).