(4aS,5S)-3-(furan-2-carbonyl)-N-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C25H29F3N4O4 — CID 98624168

About (4aS,5S)-3-(furan-2-carbonyl)-N-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

(4aS,5S)-3-(furan-2-carbonyl)-N-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 98624168) has the molecular formula C25H29F3N4O4 and a molecular weight of 506.53 g/mol. Its IUPAC name is (4aS,5S)-3-(furan-2-carbonyl)-N-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

• Compound Name: (4aS,5S)-3-(furan-2-carbonyl)-N-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
• PubChem CID: 98624168
• Molecular Formula: C25H29F3N4O4
• Molecular Weight: 506.53 g/mol
• Exact Mass: 506.21
• IUPAC Name: (4aS,5S)-3-(furan-2-carbonyl)-N-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
• SMILES: O=C(NCCN1CCOCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(C(=O)c3ccco3)C[C@H]12
• InChI: InChI=1S/C25H29F3N4O4/c26-25(27,28)18-3-4-20-17(14-18)15-19(23(33)29-5-6-30-9-12-35-13-10-30)21-16-31(7-8-32(20)21)24(34)22-2-1-11-36-22/h1-4,11,14,19,21H,5-10,12-13,15-16H2,(H,29,33)/t19-,21+/m0/s1
• InChIKey: IBJBHMBYWOJSLW-PZJWPPBQSA-N
• XLogP: 2.25
• TPSA: 78.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.53
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4aS,5S)-3-(furan-2-carbonyl)-N-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

The IUPAC name of (4aS,5S)-3-(furan-2-carbonyl)-N-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 98624168) is (4aS,5S)-3-(furan-2-carbonyl)-N-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

What is the SMILES notation for (4aS,5S)-3-(furan-2-carbonyl)-N-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

The canonical SMILES for (4aS,5S)-3-(furan-2-carbonyl)-N-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is O=C(NCCN1CCOCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(C(=O)c3ccco3)C[C@H]12.

What is the InChIKey of (4aS,5S)-3-(furan-2-carbonyl)-N-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

The InChIKey is IBJBHMBYWOJSLW-PZJWPPBQSA-N. The full InChI is InChI=1S/C25H29F3N4O4/c26-25(27,28)18-3-4-20-17(14-18)15-19(23(33)29-5-6-30-9-12-35-13-10-30)21-16-31(7-8-32(20)21)24(34)22-2-1-11-36-22/h1-4,11,14,19,21H,5-10,12-13,15-16H2,(H,29,33)/t19-,21+/m0/s1.

What are the key properties of (4aS,5S)-3-(furan-2-carbonyl)-N-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

(4aS,5S)-3-(furan-2-carbonyl)-N-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 506.53 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5S)-3-(furan-2-carbonyl)-N-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 98624168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).