N-cyclohexyl-4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzamide

C21H27N3O3 — CID 46272424

About N-cyclohexyl-4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzamide

N-cyclohexyl-4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzamide (PubChem CID 46272424) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is N-cyclohexyl-4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-cyclohexyl-4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzamide
• PubChem CID: 46272424
• Molecular Formula: C21H27N3O3
• Molecular Weight: 369.47 g/mol
• Exact Mass: 369.21
• IUPAC Name: N-cyclohexyl-4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzamide
• SMILES: O=C(NC1CCCCC1)c1ccc(CN2CC(=O)N3CCCC3C2=O)cc1
• InChI: InChI=1S/C21H27N3O3/c25-19-14-23(21(27)18-7-4-12-24(18)19)13-15-8-10-16(11-9-15)20(26)22-17-5-2-1-3-6-17/h8-11,17-18H,1-7,12-14H2,(H,22,26)
• InChIKey: VLQDUVCGKWHOTK-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.47
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzamide?

The IUPAC name of N-cyclohexyl-4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzamide (CID 46272424) is N-cyclohexyl-4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzamide.

What is the SMILES notation for N-cyclohexyl-4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzamide?

The canonical SMILES for N-cyclohexyl-4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzamide is O=C(NC1CCCCC1)c1ccc(CN2CC(=O)N3CCCC3C2=O)cc1.

What is the InChIKey of N-cyclohexyl-4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzamide?

The InChIKey is VLQDUVCGKWHOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c25-19-14-23(21(27)18-7-4-12-24(18)19)13-15-8-10-16(11-9-15)20(26)22-17-5-2-1-3-6-17/h8-11,17-18H,1-7,12-14H2,(H,22,26).

What are the key properties of N-cyclohexyl-4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzamide?

N-cyclohexyl-4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzamide has a molecular weight of 369.47 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzamide is sourced from PubChem (CID 46272424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).