tert-butyl 8-[3-(2,7-dioxoazepan-3-yl)-2-oxoimidazo[4,5-b]pyridin-1-yl]octanoate

C24H34N4O5 — CID 171843936

IUPACtert-butyl 8-[3-(2,7-dioxoazepan-3-yl)-2-oxoimidazo[4,5-b]pyridin-1-yl]octanoate
SMILESCC(C)(C)OC(=O)CCCCCCCn1c(=O)n(C2CCCC(=O)NC2=O)c2ncccc21
InChIInChI=1S/C24H34N4O5/c1-24(2,3)33-20(30)14-7-5-4-6-8-16-27-17-12-10-15-25-21(17)28(23(27)32)18-11-9-13-19(29)26-22(18)31/h10,12,15,18H,4-9,11,13-14,16H2,1-3H3,(H,26,29,31)
InChIKeyKVLXHBXDVIQRCH-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.25
Rot. Bonds9

About tert-butyl 8-[3-(2,7-dioxoazepan-3-yl)-2-oxoimidazo[4,5-b]pyridin-1-yl]octanoate

tert-butyl 8-[3-(2,7-dioxoazepan-3-yl)-2-oxoimidazo[4,5-b]pyridin-1-yl]octanoate (PubChem CID 171843936) has the molecular formula C24H34N4O5 and a molecular weight of 458.56 g/mol. Its IUPAC name is tert-butyl 8-[3-(2,7-dioxoazepan-3-yl)-2-oxoimidazo[4,5-b]pyridin-1-yl]octanoate.

Molecular Properties

Compound Nametert-butyl 8-[3-(2,7-dioxoazepan-3-yl)-2-oxoimidazo[4,5-b]pyridin-1-yl]octanoate
PubChem CID171843936
Molecular FormulaC24H34N4O5
Molecular Weight458.56 g/mol
Exact Mass458.25
IUPAC Nametert-butyl 8-[3-(2,7-dioxoazepan-3-yl)-2-oxoimidazo[4,5-b]pyridin-1-yl]octanoate
SMILESCC(C)(C)OC(=O)CCCCCCCn1c(=O)n(C2CCCC(=O)NC2=O)c2ncccc21
InChIInChI=1S/C24H34N4O5/c1-24(2,3)33-20(30)14-7-5-4-6-8-16-27-17-12-10-15-25-21(17)28(23(27)32)18-11-9-13-19(29)26-22(18)31/h10,12,15,18H,4-9,11,13-14,16H2,1-3H3,(H,26,29,31)
InChIKeyKVLXHBXDVIQRCH-UHFFFAOYSA-N
XLogP3.25
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 8-[3-(2,7-dioxoazepan-3-yl)-2-oxoimidazo[4,5-b]pyridin-1-yl]octanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butanoate
CID 146598344
10-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]decanoic acid
CID 167386252
tert-butyl 6-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]amino]hexanoate
CID 167386080
tert-butyl 7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]heptanoate
CID 171481123
tert-butyl 10-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]decanoate
CID 171481158
tert-butyl 6-[3-(2,7-dioxoazepan-3-yl)anilino]hexanoate
CID 175638791
tert-butyl 6-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]amino]hexanoate
CID 154675468
tert-butyl 7-[[8-[(2,6-dioxopiperidin-3-yl)carbamoyl]quinolin-5-yl]amino]heptanoate
CID 163763783
3-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 150528335
tert-butyl 2-[2-[2-[2-[3-[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]acetate
CID 166801083
3-pyrido[2,3-b]indol-9-ylpiperidine-2,6-dione
CID 138728131
tert-butyl 5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoate
CID 146410711

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[3-(2,7-dioxoazepan-3-yl)-2-oxoimidazo[4,5-b]pyridin-1-yl]octanoate?
The IUPAC name of tert-butyl 8-[3-(2,7-dioxoazepan-3-yl)-2-oxoimidazo[4,5-b]pyridin-1-yl]octanoate (CID 171843936) is tert-butyl 8-[3-(2,7-dioxoazepan-3-yl)-2-oxoimidazo[4,5-b]pyridin-1-yl]octanoate.
What is the SMILES notation for tert-butyl 8-[3-(2,7-dioxoazepan-3-yl)-2-oxoimidazo[4,5-b]pyridin-1-yl]octanoate?
The canonical SMILES for tert-butyl 8-[3-(2,7-dioxoazepan-3-yl)-2-oxoimidazo[4,5-b]pyridin-1-yl]octanoate is CC(C)(C)OC(=O)CCCCCCCn1c(=O)n(C2CCCC(=O)NC2=O)c2ncccc21.
What is the InChIKey of tert-butyl 8-[3-(2,7-dioxoazepan-3-yl)-2-oxoimidazo[4,5-b]pyridin-1-yl]octanoate?
The InChIKey is KVLXHBXDVIQRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O5/c1-24(2,3)33-20(30)14-7-5-4-6-8-16-27-17-12-10-15-25-21(17)28(23(27)32)18-11-9-13-19(29)26-22(18)31/h10,12,15,18H,4-9,11,13-14,16H2,1-3H3,(H,26,29,31).
What are the key properties of tert-butyl 8-[3-(2,7-dioxoazepan-3-yl)-2-oxoimidazo[4,5-b]pyridin-1-yl]octanoate?
tert-butyl 8-[3-(2,7-dioxoazepan-3-yl)-2-oxoimidazo[4,5-b]pyridin-1-yl]octanoate has a molecular weight of 458.56 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[3-(2,7-dioxoazepan-3-yl)-2-oxoimidazo[4,5-b]pyridin-1-yl]octanoate is sourced from PubChem (CID 171843936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).