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

C29H33N3O2 — CID 100897892

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

(4aS,5R)-9-methoxy-3-(4-methylphenyl)-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 100897892) has the molecular formula C29H33N3O2 and a molecular weight of 455.60 g/mol. Its IUPAC name is (4aS,5R)-9-methoxy-3-(4-methylphenyl)-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

• Compound Name: (4aS,5R)-9-methoxy-3-(4-methylphenyl)-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
• PubChem CID: 100897892
• Molecular Formula: C29H33N3O2
• Molecular Weight: 455.60 g/mol
• Exact Mass: 455.26
• IUPAC Name: (4aS,5R)-9-methoxy-3-(4-methylphenyl)-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
• SMILES: COc1ccc2c(c1)N1CCN(c3ccc(C)cc3)C[C@@H]1[C@H](C(=O)N[C@@H](C)c1ccccc1)C2
• InChI: InChI=1S/C29H33N3O2/c1-20-9-12-24(13-10-20)31-15-16-32-27-18-25(34-3)14-11-23(27)17-26(28(32)19-31)29(33)30-21(2)22-7-5-4-6-8-22/h4-14,18,21,26,28H,15-17,19H2,1-3H3,(H,30,33)/t21-,26+,28+/m0/s1
• InChIKey: OOEQQMRMPXHARZ-GGPAXRDESA-N
• XLogP: 4.75
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.60
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4aS,5R)-9-methoxy-3-(4-methylphenyl)-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 100897892) is (4aS,5R)-9-methoxy-3-(4-methylphenyl)-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

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

The canonical SMILES for (4aS,5R)-9-methoxy-3-(4-methylphenyl)-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is COc1ccc2c(c1)N1CCN(c3ccc(C)cc3)C[C@@H]1[C@H](C(=O)N[C@@H](C)c1ccccc1)C2.

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

The InChIKey is OOEQQMRMPXHARZ-GGPAXRDESA-N. The full InChI is InChI=1S/C29H33N3O2/c1-20-9-12-24(13-10-20)31-15-16-32-27-18-25(34-3)14-11-23(27)17-26(28(32)19-31)29(33)30-21(2)22-7-5-4-6-8-22/h4-14,18,21,26,28H,15-17,19H2,1-3H3,(H,30,33)/t21-,26+,28+/m0/s1.

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

(4aS,5R)-9-methoxy-3-(4-methylphenyl)-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 455.60 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5R)-9-methoxy-3-(4-methylphenyl)-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 100897892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).