tert-butyl N-[6-[3-cyclopropyl-4-[7-(1-methylpiperidin-4-yl)quinoxalin-2-yl]pyrazol-1-yl]hexyl]carbamate

C31H44N6O2 — CID 170778088

About tert-butyl N-[6-[3-cyclopropyl-4-[7-(1-methylpiperidin-4-yl)quinoxalin-2-yl]pyrazol-1-yl]hexyl]carbamate

tert-butyl N-[6-[3-cyclopropyl-4-[7-(1-methylpiperidin-4-yl)quinoxalin-2-yl]pyrazol-1-yl]hexyl]carbamate (PubChem CID 170778088) has the molecular formula C31H44N6O2 and a molecular weight of 532.73 g/mol. Its IUPAC name is tert-butyl N-[6-[3-cyclopropyl-4-[7-(1-methylpiperidin-4-yl)quinoxalin-2-yl]pyrazol-1-yl]hexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-[3-cyclopropyl-4-[7-(1-methylpiperidin-4-yl)quinoxalin-2-yl]pyrazol-1-yl]hexyl]carbamate
• PubChem CID: 170778088
• Molecular Formula: C31H44N6O2
• Molecular Weight: 532.73 g/mol
• Exact Mass: 532.35
• IUPAC Name: tert-butyl N-[6-[3-cyclopropyl-4-[7-(1-methylpiperidin-4-yl)quinoxalin-2-yl]pyrazol-1-yl]hexyl]carbamate
• SMILES: CN1CCC(c2ccc3ncc(-c4cn(CCCCCCNC(=O)OC(C)(C)C)nc4C4CC4)nc3c2)CC1
• InChI: InChI=1S/C31H44N6O2/c1-31(2,3)39-30(38)32-15-7-5-6-8-16-37-21-25(29(35-37)23-9-10-23)28-20-33-26-12-11-24(19-27(26)34-28)22-13-17-36(4)18-14-22/h11-12,19-23H,5-10,13-18H2,1-4H3,(H,32,38)
• InChIKey: NCJUTZWNGDBQIH-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.73
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[3-cyclopropyl-4-[7-(1-methylpiperidin-4-yl)quinoxalin-2-yl]pyrazol-1-yl]hexyl]carbamate?

The IUPAC name of tert-butyl N-[6-[3-cyclopropyl-4-[7-(1-methylpiperidin-4-yl)quinoxalin-2-yl]pyrazol-1-yl]hexyl]carbamate (CID 170778088) is tert-butyl N-[6-[3-cyclopropyl-4-[7-(1-methylpiperidin-4-yl)quinoxalin-2-yl]pyrazol-1-yl]hexyl]carbamate.

What is the SMILES notation for tert-butyl N-[6-[3-cyclopropyl-4-[7-(1-methylpiperidin-4-yl)quinoxalin-2-yl]pyrazol-1-yl]hexyl]carbamate?

The canonical SMILES for tert-butyl N-[6-[3-cyclopropyl-4-[7-(1-methylpiperidin-4-yl)quinoxalin-2-yl]pyrazol-1-yl]hexyl]carbamate is CN1CCC(c2ccc3ncc(-c4cn(CCCCCCNC(=O)OC(C)(C)C)nc4C4CC4)nc3c2)CC1.

What is the InChIKey of tert-butyl N-[6-[3-cyclopropyl-4-[7-(1-methylpiperidin-4-yl)quinoxalin-2-yl]pyrazol-1-yl]hexyl]carbamate?

The InChIKey is NCJUTZWNGDBQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N6O2/c1-31(2,3)39-30(38)32-15-7-5-6-8-16-37-21-25(29(35-37)23-9-10-23)28-20-33-26-12-11-24(19-27(26)34-28)22-13-17-36(4)18-14-22/h11-12,19-23H,5-10,13-18H2,1-4H3,(H,32,38).

What are the key properties of tert-butyl N-[6-[3-cyclopropyl-4-[7-(1-methylpiperidin-4-yl)quinoxalin-2-yl]pyrazol-1-yl]hexyl]carbamate?

tert-butyl N-[6-[3-cyclopropyl-4-[7-(1-methylpiperidin-4-yl)quinoxalin-2-yl]pyrazol-1-yl]hexyl]carbamate has a molecular weight of 532.73 g/mol, XLogP of 6.26, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[3-cyclopropyl-4-[7-(1-methylpiperidin-4-yl)quinoxalin-2-yl]pyrazol-1-yl]hexyl]carbamate is sourced from PubChem (CID 170778088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).