tert-butyl 2-[(3S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-methylpiperazin-1-yl]acetate

C24H33N5O5 — CID 166549579

IUPACtert-butyl 2-[(3S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-methylpiperazin-1-yl]acetate
SMILESC[C@H]1CN(CC(=O)OC(C)(C)C)CCN1c1ccc2c(c1)n(C)c(=O)n2C1CCC(=O)NC1=O
InChIInChI=1S/C24H33N5O5/c1-15-13-27(14-21(31)34-24(2,3)4)10-11-28(15)16-6-7-17-19(12-16)26(5)23(33)29(17)18-8-9-20(30)25-22(18)32/h6-7,12,15,18H,8-11,13-14H2,1-5H3,(H,25,30,32)/t15-,18?/m0/s1
InChIKeyPWMYJHRBJLTVFF-BUSXIPJBSA-N
MW471.56 g/mol
LogP1.17
Rot. Bonds4

About tert-butyl 2-[(3S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-methylpiperazin-1-yl]acetate

tert-butyl 2-[(3S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-methylpiperazin-1-yl]acetate (PubChem CID 166549579) has the molecular formula C24H33N5O5 and a molecular weight of 471.56 g/mol. Its IUPAC name is tert-butyl 2-[(3S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-methylpiperazin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-methylpiperazin-1-yl]acetate
PubChem CID166549579
Molecular FormulaC24H33N5O5
Molecular Weight471.56 g/mol
Exact Mass471.25
IUPAC Nametert-butyl 2-[(3S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-methylpiperazin-1-yl]acetate
SMILESC[C@H]1CN(CC(=O)OC(C)(C)C)CCN1c1ccc2c(c1)n(C)c(=O)n2C1CCC(=O)NC1=O
InChIInChI=1S/C24H33N5O5/c1-15-13-27(14-21(31)34-24(2,3)4)10-11-28(15)16-6-7-17-19(12-16)26(5)23(33)29(17)18-8-9-20(30)25-22(18)32/h6-7,12,15,18H,8-11,13-14H2,1-5H3,(H,25,30,32)/t15-,18?/m0/s1
InChIKeyPWMYJHRBJLTVFF-BUSXIPJBSA-N
XLogP1.17
TPSA105.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2-methylpiperazine-1-carboxylate
CID 176736479
tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazine-1-carboxylate
CID 155438203
tert-butyl 2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetate
CID 155170182
tert-butyl N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]methyl]cyclohexyl]oxyethyl]carbamate
CID 166118284
(3R)-3-(3-methyl-2-oxo-5-piperazin-1-ylbenzimidazol-1-yl)piperidine-2,6-dione
CID 170706486
tert-butyl N-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]phenyl]carbamate
CID 156508005
3-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]propanoic acid
CID 166549761
3-[5-[(3S)-3-ethylpyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 170262272
tert-butyl 2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxo-3-propan-2-ylbenzimidazol-5-yl]piperidin-1-yl]acetate
CID 156507242
tert-butyl 3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pyrazol-1-yl]propanoate
CID 156507567
3-[5-[4-[[4-(2-aminoethoxy)cyclohexyl]methyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 166118191
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-methylpiperazin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[(3S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-methylpiperazin-1-yl]acetate (CID 166549579) is tert-butyl 2-[(3S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-methylpiperazin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-methylpiperazin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-methylpiperazin-1-yl]acetate is C[C@H]1CN(CC(=O)OC(C)(C)C)CCN1c1ccc2c(c1)n(C)c(=O)n2C1CCC(=O)NC1=O.
What is the InChIKey of tert-butyl 2-[(3S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-methylpiperazin-1-yl]acetate?
The InChIKey is PWMYJHRBJLTVFF-BUSXIPJBSA-N. The full InChI is InChI=1S/C24H33N5O5/c1-15-13-27(14-21(31)34-24(2,3)4)10-11-28(15)16-6-7-17-19(12-16)26(5)23(33)29(17)18-8-9-20(30)25-22(18)32/h6-7,12,15,18H,8-11,13-14H2,1-5H3,(H,25,30,32)/t15-,18?/m0/s1.
What are the key properties of tert-butyl 2-[(3S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-methylpiperazin-1-yl]acetate?
tert-butyl 2-[(3S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-methylpiperazin-1-yl]acetate has a molecular weight of 471.56 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-methylpiperazin-1-yl]acetate is sourced from PubChem (CID 166549579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).