tert-butyl 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperazine-1-carboxylate

C25H35N5O5 — CID 156861046

IUPACtert-butyl 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperazine-1-carboxylate
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCN3CCN(C(=O)OC(C)(C)C)CC3)c21
InChIInChI=1S/C25H35N5O5/c1-25(2,3)35-24(34)29-15-13-28(14-16-29)12-6-8-17-7-5-9-18-21(17)27(4)23(33)30(18)19-10-11-20(31)26-22(19)32/h5,7,9,19H,6,8,10-16H2,1-4H3,(H,26,31,32)
InChIKeyOBRNCZNAMXSERT-UHFFFAOYSA-N
MW485.59 g/mol
LogP1.80
Rot. Bonds5

About tert-butyl 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperazine-1-carboxylate

tert-butyl 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperazine-1-carboxylate (PubChem CID 156861046) has the molecular formula C25H35N5O5 and a molecular weight of 485.59 g/mol. Its IUPAC name is tert-butyl 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperazine-1-carboxylate
PubChem CID156861046
Molecular FormulaC25H35N5O5
Molecular Weight485.59 g/mol
Exact Mass485.26
IUPAC Nametert-butyl 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperazine-1-carboxylate
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCN3CCN(C(=O)OC(C)(C)C)CC3)c21
InChIInChI=1S/C25H35N5O5/c1-25(2,3)35-24(34)29-15-13-28(14-16-29)12-6-8-17-7-5-9-18-21(17)27(4)23(33)30(18)19-10-11-20(31)26-22(19)32/h5,7,9,19H,6,8,10-16H2,1-4H3,(H,26,31,32)
InChIKeyOBRNCZNAMXSERT-UHFFFAOYSA-N
XLogP1.80
TPSA105.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 146599514
tert-butyl 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidine-1-carboxylate
CID 146599088
tert-butyl 2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 146599264
tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butanoate
CID 146598344
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
tert-butyl 2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethoxy]-7-azaspiro[3.5]nonane-7-carboxylate
CID 146598752
3-[4-(3-hydroperoxypropyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 175172491
tert-butyl N-[2-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]ethyl]carbamate
CID 138695774
tert-butyl 4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate
CID 170408492
3-[4-[3-(3,9-diazaspiro[5.5]undecan-3-yl)propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 146599142
3-[3-methyl-2-oxo-4-(4-oxo-4-piperazin-1-ylbutyl)benzimidazol-1-yl]piperidine-2,6-dione
CID 146599424
tert-butyl N-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]carbamate
CID 138696063

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperazine-1-carboxylate (CID 156861046) is tert-butyl 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperazine-1-carboxylate is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCN3CCN(C(=O)OC(C)(C)C)CC3)c21.
What is the InChIKey of tert-butyl 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperazine-1-carboxylate?
The InChIKey is OBRNCZNAMXSERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O5/c1-25(2,3)35-24(34)29-15-13-28(14-16-29)12-6-8-17-7-5-9-18-21(17)27(4)23(33)30(18)19-10-11-20(31)26-22(19)32/h5,7,9,19H,6,8,10-16H2,1-4H3,(H,26,31,32).
What are the key properties of tert-butyl 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperazine-1-carboxylate has a molecular weight of 485.59 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 156861046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).