tert-butyl 3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pyrazol-1-yl]propanoate

C23H27N5O5 — CID 156507567

IUPACtert-butyl 3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pyrazol-1-yl]propanoate
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(-c3cnn(CCC(=O)OC(C)(C)C)c3)cc21
InChIInChI=1S/C23H27N5O5/c1-23(2,3)33-20(30)9-10-27-13-15(12-24-27)14-5-6-16-18(11-14)26(4)22(32)28(16)17-7-8-19(29)25-21(17)31/h5-6,11-13,17H,7-10H2,1-4H3,(H,25,29,31)
InChIKeyAVWVYGKPWKDIKB-UHFFFAOYSA-N
MW453.50 g/mol
LogP1.91
Rot. Bonds5

About tert-butyl 3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pyrazol-1-yl]propanoate

tert-butyl 3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pyrazol-1-yl]propanoate (PubChem CID 156507567) has the molecular formula C23H27N5O5 and a molecular weight of 453.50 g/mol. Its IUPAC name is tert-butyl 3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pyrazol-1-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pyrazol-1-yl]propanoate
PubChem CID156507567
Molecular FormulaC23H27N5O5
Molecular Weight453.50 g/mol
Exact Mass453.20
IUPAC Nametert-butyl 3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pyrazol-1-yl]propanoate
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(-c3cnn(CCC(=O)OC(C)(C)C)c3)cc21
InChIInChI=1S/C23H27N5O5/c1-23(2,3)33-20(30)9-10-27-13-15(12-24-27)14-5-6-16-18(11-14)26(4)22(32)28(16)17-7-8-19(29)25-21(17)31/h5-6,11-13,17H,7-10H2,1-4H3,(H,25,29,31)
InChIKeyAVWVYGKPWKDIKB-UHFFFAOYSA-N
XLogP1.91
TPSA117.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pyrazol-1-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetate
CID 155170182
tert-butyl 2-[(3S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-methylpiperazin-1-yl]acetate
CID 166549579
tert-butyl N-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]phenyl]carbamate
CID 156508005
tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazine-1-carboxylate
CID 155438203
5-[1-[3-[[6-[(2-amino-2-oxoethyl)-sulfinatoamino]-5-fluoro-7-hydroxynaphthalen-2-yl]amino]-3-oxopropyl]pyrazol-4-yl]-1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazole
CID 156517864
tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butanoate
CID 146598344
3-[5-(4-but-3-enylphenyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 156799356
tert-butyl (2R)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2-methylpiperazine-1-carboxylate
CID 176736479
3-(5-ethyl-3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 138727888
tert-butyl 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 155437728
tert-butyl 4-[2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]acetyl]piperazine-1-carboxylate
CID 172592486
(3S)-3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 166733310

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pyrazol-1-yl]propanoate?
The IUPAC name of tert-butyl 3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pyrazol-1-yl]propanoate (CID 156507567) is tert-butyl 3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pyrazol-1-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pyrazol-1-yl]propanoate?
The canonical SMILES for tert-butyl 3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pyrazol-1-yl]propanoate is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(-c3cnn(CCC(=O)OC(C)(C)C)c3)cc21.
What is the InChIKey of tert-butyl 3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pyrazol-1-yl]propanoate?
The InChIKey is AVWVYGKPWKDIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5/c1-23(2,3)33-20(30)9-10-27-13-15(12-24-27)14-5-6-16-18(11-14)26(4)22(32)28(16)17-7-8-19(29)25-21(17)31/h5-6,11-13,17H,7-10H2,1-4H3,(H,25,29,31).
What are the key properties of tert-butyl 3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pyrazol-1-yl]propanoate?
tert-butyl 3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pyrazol-1-yl]propanoate has a molecular weight of 453.50 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pyrazol-1-yl]propanoate is sourced from PubChem (CID 156507567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).