(3S)-10-acetamido-N-cyclopentyl-8-fluoro-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide

C28H31FN4O3 — CID 92741767

About (3S)-10-acetamido-N-cyclopentyl-8-fluoro-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide

(3S)-10-acetamido-N-cyclopentyl-8-fluoro-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 92741767) has the molecular formula C28H31FN4O3 and a molecular weight of 490.58 g/mol. Its IUPAC name is (3S)-10-acetamido-N-cyclopentyl-8-fluoro-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-10-acetamido-N-cyclopentyl-8-fluoro-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
• PubChem CID: 92741767
• Molecular Formula: C28H31FN4O3
• Molecular Weight: 490.58 g/mol
• Exact Mass: 490.24
• IUPAC Name: (3S)-10-acetamido-N-cyclopentyl-8-fluoro-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
• SMILES: CC(=O)Nc1c2n(c3ccc(F)cc13)C[C@@](C)(C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C2=O
• InChI: InChI=1S/C28H31FN4O3/c1-17-8-10-19(11-9-17)15-33-26(35)25-24(30-18(2)34)22-14-20(29)12-13-23(22)32(25)16-28(33,3)27(36)31-21-6-4-5-7-21/h8-14,21H,4-7,15-16H2,1-3H3,(H,30,34)(H,31,36)/t28-/m0/s1
• InChIKey: JSFVEIWUAWWPKA-NDEPHWFRSA-N
• XLogP: 4.52
• TPSA: 83.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.58
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-10-acetamido-N-cyclopentyl-8-fluoro-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?

The IUPAC name of (3S)-10-acetamido-N-cyclopentyl-8-fluoro-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (CID 92741767) is (3S)-10-acetamido-N-cyclopentyl-8-fluoro-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.

What is the SMILES notation for (3S)-10-acetamido-N-cyclopentyl-8-fluoro-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?

The canonical SMILES for (3S)-10-acetamido-N-cyclopentyl-8-fluoro-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is CC(=O)Nc1c2n(c3ccc(F)cc13)C[C@@](C)(C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C2=O.

What is the InChIKey of (3S)-10-acetamido-N-cyclopentyl-8-fluoro-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?

The InChIKey is JSFVEIWUAWWPKA-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H31FN4O3/c1-17-8-10-19(11-9-17)15-33-26(35)25-24(30-18(2)34)22-14-20(29)12-13-23(22)32(25)16-28(33,3)27(36)31-21-6-4-5-7-21/h8-14,21H,4-7,15-16H2,1-3H3,(H,30,34)(H,31,36)/t28-/m0/s1.

What are the key properties of (3S)-10-acetamido-N-cyclopentyl-8-fluoro-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?

(3S)-10-acetamido-N-cyclopentyl-8-fluoro-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 490.58 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-10-acetamido-N-cyclopentyl-8-fluoro-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 92741767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).