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

C24H29N3O2 — CID 129427391

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

(4aR,5R)-N-cyclopropyl-9-methoxy-3-(4-methylphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 129427391) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is (4aR,5R)-N-cyclopropyl-9-methoxy-3-(4-methylphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

• Compound Name: (4aR,5R)-N-cyclopropyl-9-methoxy-3-(4-methylphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
• PubChem CID: 129427391
• Molecular Formula: C24H29N3O2
• Molecular Weight: 391.52 g/mol
• Exact Mass: 391.23
• IUPAC Name: (4aR,5R)-N-cyclopropyl-9-methoxy-3-(4-methylphenyl)-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)NC1CC1)C2
• InChI: InChI=1S/C24H29N3O2/c1-16-3-8-19(9-4-16)26-11-12-27-22-14-20(29-2)10-5-17(22)13-21(23(27)15-26)24(28)25-18-6-7-18/h3-5,8-10,14,18,21,23H,6-7,11-13,15H2,1-2H3,(H,25,28)/t21-,23+/m1/s1
• InChIKey: DEOKTJGDBPFVCX-GGAORHGYSA-N
• XLogP: 3.15
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.52
LogP ≤ 5	3.15
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 (4aR,5R)-N-cyclopropyl-9-methoxy-3-(4-methylphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

The IUPAC name of (4aR,5R)-N-cyclopropyl-9-methoxy-3-(4-methylphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 129427391) is (4aR,5R)-N-cyclopropyl-9-methoxy-3-(4-methylphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

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

The canonical SMILES for (4aR,5R)-N-cyclopropyl-9-methoxy-3-(4-methylphenyl)-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)NC1CC1)C2.

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

The InChIKey is DEOKTJGDBPFVCX-GGAORHGYSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-16-3-8-19(9-4-16)26-11-12-27-22-14-20(29-2)10-5-17(22)13-21(23(27)15-26)24(28)25-18-6-7-18/h3-5,8-10,14,18,21,23H,6-7,11-13,15H2,1-2H3,(H,25,28)/t21-,23+/m1/s1.

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

(4aR,5R)-N-cyclopropyl-9-methoxy-3-(4-methylphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 391.52 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5R)-N-cyclopropyl-9-methoxy-3-(4-methylphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 129427391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).