N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2-(pyridin-2-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide

C25H32N6O3 — CID 171155768

About N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2-(pyridin-2-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide

N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2-(pyridin-2-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide (PubChem CID 171155768) has the molecular formula C25H32N6O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2-(pyridin-2-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2-(pyridin-2-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide
• PubChem CID: 171155768
• Molecular Formula: C25H32N6O3
• Molecular Weight: 464.57 g/mol
• Exact Mass: 464.25
• IUPAC Name: N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2-(pyridin-2-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide
• SMILES: CC(C)NC(=O)N[C@H]1C[C@H]2CN(Cc3ccccn3)[C@@H](CNC(=O)c3ccccc3)C(=O)N2C1
• InChI: InChI=1S/C25H32N6O3/c1-17(2)28-25(34)29-20-12-21-16-30(14-19-10-6-7-11-26-19)22(24(33)31(21)15-20)13-27-23(32)18-8-4-3-5-9-18/h3-11,17,20-22H,12-16H2,1-2H3,(H,27,32)(H2,28,29,34)/t20-,21-,22-/m0/s1
• InChIKey: SUPBXZCWWKZWEO-FKBYEOEOSA-N
• XLogP: 1.37
• TPSA: 106.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.57
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2-(pyridin-2-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide?

The IUPAC name of N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2-(pyridin-2-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide (CID 171155768) is N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2-(pyridin-2-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide.

What is the SMILES notation for N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2-(pyridin-2-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide?

The canonical SMILES for N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2-(pyridin-2-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide is CC(C)NC(=O)N[C@H]1C[C@H]2CN(Cc3ccccn3)[C@@H](CNC(=O)c3ccccc3)C(=O)N2C1.

What is the InChIKey of N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2-(pyridin-2-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide?

The InChIKey is SUPBXZCWWKZWEO-FKBYEOEOSA-N. The full InChI is InChI=1S/C25H32N6O3/c1-17(2)28-25(34)29-20-12-21-16-30(14-19-10-6-7-11-26-19)22(24(33)31(21)15-20)13-27-23(32)18-8-4-3-5-9-18/h3-11,17,20-22H,12-16H2,1-2H3,(H,27,32)(H2,28,29,34)/t20-,21-,22-/m0/s1.

What are the key properties of N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2-(pyridin-2-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide?

N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2-(pyridin-2-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide has a molecular weight of 464.57 g/mol, XLogP of 1.37, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2-(pyridin-2-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide is sourced from PubChem (CID 171155768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).