1-[4-[(4aS,5R)-9-methoxy-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazin-1-yl]ethanone

C26H32N4O3 — CID 93119837

About 1-[4-[(4aS,5R)-9-methoxy-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazin-1-yl]ethanone

1-[4-[(4aS,5R)-9-methoxy-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazin-1-yl]ethanone (PubChem CID 93119837) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is 1-[4-[(4aS,5R)-9-methoxy-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(4aS,5R)-9-methoxy-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazin-1-yl]ethanone
• PubChem CID: 93119837
• Molecular Formula: C26H32N4O3
• Molecular Weight: 448.57 g/mol
• Exact Mass: 448.25
• IUPAC Name: 1-[4-[(4aS,5R)-9-methoxy-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazin-1-yl]ethanone
• SMILES: COc1ccc2c(c1)N1CCN(c3ccccc3)C[C@@H]1[C@H](C(=O)N1CCN(C(C)=O)CC1)C2
• InChI: InChI=1S/C26H32N4O3/c1-19(31)27-10-12-28(13-11-27)26(32)23-16-20-8-9-22(33-2)17-24(20)30-15-14-29(18-25(23)30)21-6-4-3-5-7-21/h3-9,17,23,25H,10-16,18H2,1-2H3/t23-,25-/m1/s1
• InChIKey: CLZIHRUZGFKLQG-ILBGXUMGSA-N
• XLogP: 2.25
• TPSA: 56.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.57
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4aS,5R)-9-methoxy-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[(4aS,5R)-9-methoxy-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazin-1-yl]ethanone (CID 93119837) is 1-[4-[(4aS,5R)-9-methoxy-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[(4aS,5R)-9-methoxy-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[(4aS,5R)-9-methoxy-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazin-1-yl]ethanone is COc1ccc2c(c1)N1CCN(c3ccccc3)C[C@@H]1[C@H](C(=O)N1CCN(C(C)=O)CC1)C2.

What is the InChIKey of 1-[4-[(4aS,5R)-9-methoxy-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazin-1-yl]ethanone?

The InChIKey is CLZIHRUZGFKLQG-ILBGXUMGSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-19(31)27-10-12-28(13-11-27)26(32)23-16-20-8-9-22(33-2)17-24(20)30-15-14-29(18-25(23)30)21-6-4-3-5-7-21/h3-9,17,23,25H,10-16,18H2,1-2H3/t23-,25-/m1/s1.

What are the key properties of 1-[4-[(4aS,5R)-9-methoxy-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazin-1-yl]ethanone?

1-[4-[(4aS,5R)-9-methoxy-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 448.57 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(4aS,5R)-9-methoxy-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 93119837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).