tert-butyl N-[(2S)-1-[4-[[7-(2,6-dimethylmorpholin-4-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C30H46N8O4 — CID 142746089

About tert-butyl N-[(2S)-1-[4-[[7-(2,6-dimethylmorpholin-4-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[4-[[7-(2,6-dimethylmorpholin-4-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 142746089) has the molecular formula C30H46N8O4 and a molecular weight of 582.75 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-[[7-(2,6-dimethylmorpholin-4-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[4-[[7-(2,6-dimethylmorpholin-4-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 142746089
• Molecular Formula: C30H46N8O4
• Molecular Weight: 582.75 g/mol
• Exact Mass: 582.36
• IUPAC Name: tert-butyl N-[(2S)-1-[4-[[7-(2,6-dimethylmorpholin-4-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: Cc1nnc2c(NCCCCNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)nc3cc(N4CC(C)OC(C)C4)ccc3n12
• InChI: InChI=1S/C30H46N8O4/c1-18(2)25(34-29(40)42-30(6,7)8)28(39)32-14-10-9-13-31-26-27-36-35-21(5)38(27)24-12-11-22(15-23(24)33-26)37-16-19(3)41-20(4)17-37/h11-12,15,18-20,25H,9-10,13-14,16-17H2,1-8H3,(H,31,33)(H,32,39)(H,34,40)/t19?,20?,25-/m0/s1
• InChIKey: HZSIESHPVVOJIC-FGJIOPLASA-N
• XLogP: 4.06
• TPSA: 135.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.75
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[(2S)-1-[4-[[7-(2,6-dimethylmorpholin-4-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[4-[[7-(2,6-dimethylmorpholin-4-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 142746089) is tert-butyl N-[(2S)-1-[4-[[7-(2,6-dimethylmorpholin-4-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[4-[[7-(2,6-dimethylmorpholin-4-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[4-[[7-(2,6-dimethylmorpholin-4-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]carbamate is Cc1nnc2c(NCCCCNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)nc3cc(N4CC(C)OC(C)C4)ccc3n12.

What is the InChIKey of tert-butyl N-[(2S)-1-[4-[[7-(2,6-dimethylmorpholin-4-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is HZSIESHPVVOJIC-FGJIOPLASA-N. The full InChI is InChI=1S/C30H46N8O4/c1-18(2)25(34-29(40)42-30(6,7)8)28(39)32-14-10-9-13-31-26-27-36-35-21(5)38(27)24-12-11-22(15-23(24)33-26)37-16-19(3)41-20(4)17-37/h11-12,15,18-20,25H,9-10,13-14,16-17H2,1-8H3,(H,31,33)(H,32,39)(H,34,40)/t19?,20?,25-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[4-[[7-(2,6-dimethylmorpholin-4-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[4-[[7-(2,6-dimethylmorpholin-4-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 582.75 g/mol, XLogP of 4.06, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[4-[[7-(2,6-dimethylmorpholin-4-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 142746089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).