(4aS,5S)-9-methoxy-N-(2-methoxyethyl)-3-(4-methylphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C24H31N3O3 — CID 98623847

About (4aS,5S)-9-methoxy-N-(2-methoxyethyl)-3-(4-methylphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

(4aS,5S)-9-methoxy-N-(2-methoxyethyl)-3-(4-methylphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 98623847) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is (4aS,5S)-9-methoxy-N-(2-methoxyethyl)-3-(4-methylphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

• Compound Name: (4aS,5S)-9-methoxy-N-(2-methoxyethyl)-3-(4-methylphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
• PubChem CID: 98623847
• Molecular Formula: C24H31N3O3
• Molecular Weight: 409.53 g/mol
• Exact Mass: 409.24
• IUPAC Name: (4aS,5S)-9-methoxy-N-(2-methoxyethyl)-3-(4-methylphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
• SMILES: COCCNC(=O)[C@H]1Cc2ccc(OC)cc2N2CCN(c3ccc(C)cc3)C[C@H]12
• InChI: InChI=1S/C24H31N3O3/c1-17-4-7-19(8-5-17)26-11-12-27-22-15-20(30-3)9-6-18(22)14-21(23(27)16-26)24(28)25-10-13-29-2/h4-9,15,21,23H,10-14,16H2,1-3H3,(H,25,28)/t21-,23+/m0/s1
• InChIKey: RGWOVBKHGAPYBX-JTHBVZDNSA-N
• XLogP: 2.63
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.53
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,5S)-9-methoxy-N-(2-methoxyethyl)-3-(4-methylphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

The IUPAC name of (4aS,5S)-9-methoxy-N-(2-methoxyethyl)-3-(4-methylphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 98623847) is (4aS,5S)-9-methoxy-N-(2-methoxyethyl)-3-(4-methylphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

What is the SMILES notation for (4aS,5S)-9-methoxy-N-(2-methoxyethyl)-3-(4-methylphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

The canonical SMILES for (4aS,5S)-9-methoxy-N-(2-methoxyethyl)-3-(4-methylphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is COCCNC(=O)[C@H]1Cc2ccc(OC)cc2N2CCN(c3ccc(C)cc3)C[C@H]12.

What is the InChIKey of (4aS,5S)-9-methoxy-N-(2-methoxyethyl)-3-(4-methylphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

The InChIKey is RGWOVBKHGAPYBX-JTHBVZDNSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-17-4-7-19(8-5-17)26-11-12-27-22-15-20(30-3)9-6-18(22)14-21(23(27)16-26)24(28)25-10-13-29-2/h4-9,15,21,23H,10-14,16H2,1-3H3,(H,25,28)/t21-,23+/m0/s1.

What are the key properties of (4aS,5S)-9-methoxy-N-(2-methoxyethyl)-3-(4-methylphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

(4aS,5S)-9-methoxy-N-(2-methoxyethyl)-3-(4-methylphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 409.53 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5S)-9-methoxy-N-(2-methoxyethyl)-3-(4-methylphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 98623847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).