(3S)-N-cyclopentyl-2-[(4-ethoxyphenyl)methyl]-3-methyl-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide

C29H33N3O3 — CID 92742145

About (3S)-N-cyclopentyl-2-[(4-ethoxyphenyl)methyl]-3-methyl-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide

(3S)-N-cyclopentyl-2-[(4-ethoxyphenyl)methyl]-3-methyl-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide (PubChem CID 92742145) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is (3S)-N-cyclopentyl-2-[(4-ethoxyphenyl)methyl]-3-methyl-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-cyclopentyl-2-[(4-ethoxyphenyl)methyl]-3-methyl-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide
• PubChem CID: 92742145
• Molecular Formula: C29H33N3O3
• Molecular Weight: 471.60 g/mol
• Exact Mass: 471.25
• IUPAC Name: (3S)-N-cyclopentyl-2-[(4-ethoxyphenyl)methyl]-3-methyl-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide
• SMILES: CCOc1ccc(CN2C(=O)c3ccc(-c4ccccc4)n3C[C@@]2(C)C(=O)NC2CCCC2)cc1
• InChI: InChI=1S/C29H33N3O3/c1-3-35-24-15-13-21(14-16-24)19-32-27(33)26-18-17-25(22-9-5-4-6-10-22)31(26)20-29(32,2)28(34)30-23-11-7-8-12-23/h4-6,9-10,13-18,23H,3,7-8,11-12,19-20H2,1-2H3,(H,30,34)/t29-/m0/s1
• InChIKey: ZSDGFAFRBSTSLH-LJAQVGFWSA-N
• XLogP: 5.03
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.60
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-N-cyclopentyl-2-[(4-ethoxyphenyl)methyl]-3-methyl-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide?

The IUPAC name of (3S)-N-cyclopentyl-2-[(4-ethoxyphenyl)methyl]-3-methyl-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide (CID 92742145) is (3S)-N-cyclopentyl-2-[(4-ethoxyphenyl)methyl]-3-methyl-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide.

What is the SMILES notation for (3S)-N-cyclopentyl-2-[(4-ethoxyphenyl)methyl]-3-methyl-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide?

The canonical SMILES for (3S)-N-cyclopentyl-2-[(4-ethoxyphenyl)methyl]-3-methyl-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide is CCOc1ccc(CN2C(=O)c3ccc(-c4ccccc4)n3C[C@@]2(C)C(=O)NC2CCCC2)cc1.

What is the InChIKey of (3S)-N-cyclopentyl-2-[(4-ethoxyphenyl)methyl]-3-methyl-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide?

The InChIKey is ZSDGFAFRBSTSLH-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-3-35-24-15-13-21(14-16-24)19-32-27(33)26-18-17-25(22-9-5-4-6-10-22)31(26)20-29(32,2)28(34)30-23-11-7-8-12-23/h4-6,9-10,13-18,23H,3,7-8,11-12,19-20H2,1-2H3,(H,30,34)/t29-/m0/s1.

What are the key properties of (3S)-N-cyclopentyl-2-[(4-ethoxyphenyl)methyl]-3-methyl-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide?

(3S)-N-cyclopentyl-2-[(4-ethoxyphenyl)methyl]-3-methyl-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide has a molecular weight of 471.60 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-cyclopentyl-2-[(4-ethoxyphenyl)methyl]-3-methyl-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide is sourced from PubChem (CID 92742145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).