(4aS,5R)-3-[(4-fluorophenyl)methyl]-9-methoxy-N-(2-morpholin-4-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C27H35FN4O3 — CID 93125512

About (4aS,5R)-3-[(4-fluorophenyl)methyl]-9-methoxy-N-(2-morpholin-4-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

(4aS,5R)-3-[(4-fluorophenyl)methyl]-9-methoxy-N-(2-morpholin-4-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 93125512) has the molecular formula C27H35FN4O3 and a molecular weight of 482.60 g/mol. Its IUPAC name is (4aS,5R)-3-[(4-fluorophenyl)methyl]-9-methoxy-N-(2-morpholin-4-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

• Compound Name: (4aS,5R)-3-[(4-fluorophenyl)methyl]-9-methoxy-N-(2-morpholin-4-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
• PubChem CID: 93125512
• Molecular Formula: C27H35FN4O3
• Molecular Weight: 482.60 g/mol
• Exact Mass: 482.27
• IUPAC Name: (4aS,5R)-3-[(4-fluorophenyl)methyl]-9-methoxy-N-(2-morpholin-4-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
• SMILES: COc1ccc2c(c1)N1CCN(Cc3ccc(F)cc3)C[C@@H]1[C@H](C(=O)NCCN1CCOCC1)C2
• InChI: InChI=1S/C27H35FN4O3/c1-34-23-7-4-21-16-24(27(33)29-8-9-30-12-14-35-15-13-30)26-19-31(10-11-32(26)25(21)17-23)18-20-2-5-22(28)6-3-20/h2-7,17,24,26H,8-16,18-19H2,1H3,(H,29,33)/t24-,26-/m1/s1
• InChIKey: LSSUJETVJNYDPK-AOYPEHQESA-N
• XLogP: 2.15
• TPSA: 57.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.60
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4aS,5R)-3-[(4-fluorophenyl)methyl]-9-methoxy-N-(2-morpholin-4-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

The IUPAC name of (4aS,5R)-3-[(4-fluorophenyl)methyl]-9-methoxy-N-(2-morpholin-4-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 93125512) is (4aS,5R)-3-[(4-fluorophenyl)methyl]-9-methoxy-N-(2-morpholin-4-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

What is the SMILES notation for (4aS,5R)-3-[(4-fluorophenyl)methyl]-9-methoxy-N-(2-morpholin-4-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

The canonical SMILES for (4aS,5R)-3-[(4-fluorophenyl)methyl]-9-methoxy-N-(2-morpholin-4-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is COc1ccc2c(c1)N1CCN(Cc3ccc(F)cc3)C[C@@H]1[C@H](C(=O)NCCN1CCOCC1)C2.

What is the InChIKey of (4aS,5R)-3-[(4-fluorophenyl)methyl]-9-methoxy-N-(2-morpholin-4-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

The InChIKey is LSSUJETVJNYDPK-AOYPEHQESA-N. The full InChI is InChI=1S/C27H35FN4O3/c1-34-23-7-4-21-16-24(27(33)29-8-9-30-12-14-35-15-13-30)26-19-31(10-11-32(26)25(21)17-23)18-20-2-5-22(28)6-3-20/h2-7,17,24,26H,8-16,18-19H2,1H3,(H,29,33)/t24-,26-/m1/s1.

What are the key properties of (4aS,5R)-3-[(4-fluorophenyl)methyl]-9-methoxy-N-(2-morpholin-4-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

(4aS,5R)-3-[(4-fluorophenyl)methyl]-9-methoxy-N-(2-morpholin-4-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 482.60 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5R)-3-[(4-fluorophenyl)methyl]-9-methoxy-N-(2-morpholin-4-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 93125512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).