tert-butyl 3-[3-[3-cyclopropyl-1-[3-[(1,3-dioxoisoindol-2-yl)methyl]cyclobutyl]pyrazol-4-yl]quinoxalin-6-yl]azetidine-1-carboxylate

C35H36N6O4 — CID 176550429

About tert-butyl 3-[3-[3-cyclopropyl-1-[3-[(1,3-dioxoisoindol-2-yl)methyl]cyclobutyl]pyrazol-4-yl]quinoxalin-6-yl]azetidine-1-carboxylate

tert-butyl 3-[3-[3-cyclopropyl-1-[3-[(1,3-dioxoisoindol-2-yl)methyl]cyclobutyl]pyrazol-4-yl]quinoxalin-6-yl]azetidine-1-carboxylate (PubChem CID 176550429) has the molecular formula C35H36N6O4 and a molecular weight of 604.71 g/mol. Its IUPAC name is tert-butyl 3-[3-[3-cyclopropyl-1-[3-[(1,3-dioxoisoindol-2-yl)methyl]cyclobutyl]pyrazol-4-yl]quinoxalin-6-yl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-[3-cyclopropyl-1-[3-[(1,3-dioxoisoindol-2-yl)methyl]cyclobutyl]pyrazol-4-yl]quinoxalin-6-yl]azetidine-1-carboxylate
• PubChem CID: 176550429
• Molecular Formula: C35H36N6O4
• Molecular Weight: 604.71 g/mol
• Exact Mass: 604.28
• IUPAC Name: tert-butyl 3-[3-[3-cyclopropyl-1-[3-[(1,3-dioxoisoindol-2-yl)methyl]cyclobutyl]pyrazol-4-yl]quinoxalin-6-yl]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(c2ccc3ncc(-c4cn(C5CC(CN6C(=O)c7ccccc7C6=O)C5)nc4C4CC4)nc3c2)C1
• InChI: InChI=1S/C35H36N6O4/c1-35(2,3)45-34(44)39-17-23(18-39)22-10-11-28-29(14-22)37-30(15-36-28)27-19-41(38-31(27)21-8-9-21)24-12-20(13-24)16-40-32(42)25-6-4-5-7-26(25)33(40)43/h4-7,10-11,14-15,19-21,23-24H,8-9,12-13,16-18H2,1-3H3
• InChIKey: ZWNSRANBCVKVNQ-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 110.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.71
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[3-cyclopropyl-1-[3-[(1,3-dioxoisoindol-2-yl)methyl]cyclobutyl]pyrazol-4-yl]quinoxalin-6-yl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[3-[3-cyclopropyl-1-[3-[(1,3-dioxoisoindol-2-yl)methyl]cyclobutyl]pyrazol-4-yl]quinoxalin-6-yl]azetidine-1-carboxylate (CID 176550429) is tert-butyl 3-[3-[3-cyclopropyl-1-[3-[(1,3-dioxoisoindol-2-yl)methyl]cyclobutyl]pyrazol-4-yl]quinoxalin-6-yl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[3-[3-cyclopropyl-1-[3-[(1,3-dioxoisoindol-2-yl)methyl]cyclobutyl]pyrazol-4-yl]quinoxalin-6-yl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[3-[3-cyclopropyl-1-[3-[(1,3-dioxoisoindol-2-yl)methyl]cyclobutyl]pyrazol-4-yl]quinoxalin-6-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2ccc3ncc(-c4cn(C5CC(CN6C(=O)c7ccccc7C6=O)C5)nc4C4CC4)nc3c2)C1.

What is the InChIKey of tert-butyl 3-[3-[3-cyclopropyl-1-[3-[(1,3-dioxoisoindol-2-yl)methyl]cyclobutyl]pyrazol-4-yl]quinoxalin-6-yl]azetidine-1-carboxylate?

The InChIKey is ZWNSRANBCVKVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N6O4/c1-35(2,3)45-34(44)39-17-23(18-39)22-10-11-28-29(14-22)37-30(15-36-28)27-19-41(38-31(27)21-8-9-21)24-12-20(13-24)16-40-32(42)25-6-4-5-7-26(25)33(40)43/h4-7,10-11,14-15,19-21,23-24H,8-9,12-13,16-18H2,1-3H3.

What are the key properties of tert-butyl 3-[3-[3-cyclopropyl-1-[3-[(1,3-dioxoisoindol-2-yl)methyl]cyclobutyl]pyrazol-4-yl]quinoxalin-6-yl]azetidine-1-carboxylate?

tert-butyl 3-[3-[3-cyclopropyl-1-[3-[(1,3-dioxoisoindol-2-yl)methyl]cyclobutyl]pyrazol-4-yl]quinoxalin-6-yl]azetidine-1-carboxylate has a molecular weight of 604.71 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-[3-cyclopropyl-1-[3-[(1,3-dioxoisoindol-2-yl)methyl]cyclobutyl]pyrazol-4-yl]quinoxalin-6-yl]azetidine-1-carboxylate is sourced from PubChem (CID 176550429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).