tert-butyl 6-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]amino]hexanoate

C22H29N5O5 — CID 154675468

IUPACtert-butyl 6-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]amino]hexanoate
SMILESCC(C)(C)OC(=O)CCCCCNc1cccc2nnn(C3CCC(=O)NC3=O)c(=O)c12
InChIInChI=1S/C22H29N5O5/c1-22(2,3)32-18(29)10-5-4-6-13-23-14-8-7-9-15-19(14)21(31)27(26-25-15)16-11-12-17(28)24-20(16)30/h7-9,16,23H,4-6,10-13H2,1-3H3,(H,24,28,30)
InChIKeyVKSLVECUBMXLFU-UHFFFAOYSA-N
MW443.50 g/mol
LogP2.08
Rot. Bonds8

About tert-butyl 6-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]amino]hexanoate

tert-butyl 6-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]amino]hexanoate (PubChem CID 154675468) has the molecular formula C22H29N5O5 and a molecular weight of 443.50 g/mol. Its IUPAC name is tert-butyl 6-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]amino]hexanoate.

Molecular Properties

Compound Nametert-butyl 6-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]amino]hexanoate
PubChem CID154675468
Molecular FormulaC22H29N5O5
Molecular Weight443.50 g/mol
Exact Mass443.22
IUPAC Nametert-butyl 6-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]amino]hexanoate
SMILESCC(C)(C)OC(=O)CCCCCNc1cccc2nnn(C3CCC(=O)NC3=O)c(=O)c12
InChIInChI=1S/C22H29N5O5/c1-22(2,3)32-18(29)10-5-4-6-13-23-14-8-7-9-15-19(14)21(31)27(26-25-15)16-11-12-17(28)24-20(16)30/h7-9,16,23H,4-6,10-13H2,1-3H3,(H,24,28,30)
InChIKeyVKSLVECUBMXLFU-UHFFFAOYSA-N
XLogP2.08
TPSA132.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 6-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]amino]hexanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 6-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]amino]hexanoate
CID 167386080
4-[2-[2-[2-[2-[2-[4-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]amino]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide
CID 162767698
4-[2-[2-[2-[2-[2-[2-[4-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]amino]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide
CID 162767844
tert-butyl 5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoate
CID 146410711
3-[5-[(4-methoxyphenyl)methylamino]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione
CID 142748655
6-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]hexanoic acid
CID 171637123
3-(5-tert-butyl-4-oxo-1,2,3-benzotriazin-3-yl)piperidine-2,6-dione
CID 162504418
6-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]amino]hexyl carbamate
CID 175406178
3-[4-oxo-5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methylamino]-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione
CID 156837309
tert-butyl N-[6-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoylamino]hexyl]carbamate
CID 163320884
tert-butyl 6-aminohexanoate;tert-butyl 6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoate;6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoic acid;2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione;formic acid
CID 160565997
tert-butyl 6-[3-(2,7-dioxoazepan-3-yl)anilino]hexanoate
CID 175638791

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]amino]hexanoate?
The IUPAC name of tert-butyl 6-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]amino]hexanoate (CID 154675468) is tert-butyl 6-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]amino]hexanoate.
What is the SMILES notation for tert-butyl 6-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]amino]hexanoate?
The canonical SMILES for tert-butyl 6-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]amino]hexanoate is CC(C)(C)OC(=O)CCCCCNc1cccc2nnn(C3CCC(=O)NC3=O)c(=O)c12.
What is the InChIKey of tert-butyl 6-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]amino]hexanoate?
The InChIKey is VKSLVECUBMXLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O5/c1-22(2,3)32-18(29)10-5-4-6-13-23-14-8-7-9-15-19(14)21(31)27(26-25-15)16-11-12-17(28)24-20(16)30/h7-9,16,23H,4-6,10-13H2,1-3H3,(H,24,28,30).
What are the key properties of tert-butyl 6-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]amino]hexanoate?
tert-butyl 6-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]amino]hexanoate has a molecular weight of 443.50 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]amino]hexanoate is sourced from PubChem (CID 154675468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).