tert-butyl 2-[7-(4-methylpiperazine-1-carbonyl)-3-morpholin-4-ylquinoxalin-5-yl]-2,5-dihydropyrrole-1-carboxylate

C27H36N6O4 — CID 129030303

About tert-butyl 2-[7-(4-methylpiperazine-1-carbonyl)-3-morpholin-4-ylquinoxalin-5-yl]-2,5-dihydropyrrole-1-carboxylate

tert-butyl 2-[7-(4-methylpiperazine-1-carbonyl)-3-morpholin-4-ylquinoxalin-5-yl]-2,5-dihydropyrrole-1-carboxylate (PubChem CID 129030303) has the molecular formula C27H36N6O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is tert-butyl 2-[7-(4-methylpiperazine-1-carbonyl)-3-morpholin-4-ylquinoxalin-5-yl]-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[7-(4-methylpiperazine-1-carbonyl)-3-morpholin-4-ylquinoxalin-5-yl]-2,5-dihydropyrrole-1-carboxylate
• PubChem CID: 129030303
• Molecular Formula: C27H36N6O4
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.28
• IUPAC Name: tert-butyl 2-[7-(4-methylpiperazine-1-carbonyl)-3-morpholin-4-ylquinoxalin-5-yl]-2,5-dihydropyrrole-1-carboxylate
• SMILES: CN1CCN(C(=O)c2cc(C3C=CCN3C(=O)OC(C)(C)C)c3nc(N4CCOCC4)cnc3c2)CC1
• InChI: InChI=1S/C27H36N6O4/c1-27(2,3)37-26(35)33-7-5-6-22(33)20-16-19(25(34)32-10-8-30(4)9-11-32)17-21-24(20)29-23(18-28-21)31-12-14-36-15-13-31/h5-6,16-18,22H,7-15H2,1-4H3
• InChIKey: PHABERRSSXPSDR-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 91.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[7-(4-methylpiperazine-1-carbonyl)-3-morpholin-4-ylquinoxalin-5-yl]-2,5-dihydropyrrole-1-carboxylate?

The IUPAC name of tert-butyl 2-[7-(4-methylpiperazine-1-carbonyl)-3-morpholin-4-ylquinoxalin-5-yl]-2,5-dihydropyrrole-1-carboxylate (CID 129030303) is tert-butyl 2-[7-(4-methylpiperazine-1-carbonyl)-3-morpholin-4-ylquinoxalin-5-yl]-2,5-dihydropyrrole-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[7-(4-methylpiperazine-1-carbonyl)-3-morpholin-4-ylquinoxalin-5-yl]-2,5-dihydropyrrole-1-carboxylate?

The canonical SMILES for tert-butyl 2-[7-(4-methylpiperazine-1-carbonyl)-3-morpholin-4-ylquinoxalin-5-yl]-2,5-dihydropyrrole-1-carboxylate is CN1CCN(C(=O)c2cc(C3C=CCN3C(=O)OC(C)(C)C)c3nc(N4CCOCC4)cnc3c2)CC1.

What is the InChIKey of tert-butyl 2-[7-(4-methylpiperazine-1-carbonyl)-3-morpholin-4-ylquinoxalin-5-yl]-2,5-dihydropyrrole-1-carboxylate?

The InChIKey is PHABERRSSXPSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O4/c1-27(2,3)37-26(35)33-7-5-6-22(33)20-16-19(25(34)32-10-8-30(4)9-11-32)17-21-24(20)29-23(18-28-21)31-12-14-36-15-13-31/h5-6,16-18,22H,7-15H2,1-4H3.

What are the key properties of tert-butyl 2-[7-(4-methylpiperazine-1-carbonyl)-3-morpholin-4-ylquinoxalin-5-yl]-2,5-dihydropyrrole-1-carboxylate?

tert-butyl 2-[7-(4-methylpiperazine-1-carbonyl)-3-morpholin-4-ylquinoxalin-5-yl]-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 508.62 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[7-(4-methylpiperazine-1-carbonyl)-3-morpholin-4-ylquinoxalin-5-yl]-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 129030303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).