tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1,3-dioxopyrrolo[3,4-b]indol-6-yl]piperazine-1-carboxylate

C25H29N5O6 — CID 170669672

IUPACtert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1,3-dioxopyrrolo[3,4-b]indol-6-yl]piperazine-1-carboxylate
SMILESCn1c2c(c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc31)C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C25H29N5O6/c1-25(2,3)36-24(35)29-11-9-28(10-12-29)14-5-6-15-17(13-14)27(4)20-19(15)22(33)30(23(20)34)16-7-8-18(31)26-21(16)32/h5-6,13,16H,7-12H2,1-4H3,(H,26,31,32)
InChIKeyBZUIKFKGFSEFBF-UHFFFAOYSA-N
MW495.54 g/mol
LogP1.64
Rot. Bonds2

About tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1,3-dioxopyrrolo[3,4-b]indol-6-yl]piperazine-1-carboxylate

tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1,3-dioxopyrrolo[3,4-b]indol-6-yl]piperazine-1-carboxylate (PubChem CID 170669672) has the molecular formula C25H29N5O6 and a molecular weight of 495.54 g/mol. Its IUPAC name is tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1,3-dioxopyrrolo[3,4-b]indol-6-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1,3-dioxopyrrolo[3,4-b]indol-6-yl]piperazine-1-carboxylate
PubChem CID170669672
Molecular FormulaC25H29N5O6
Molecular Weight495.54 g/mol
Exact Mass495.21
IUPAC Nametert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1,3-dioxopyrrolo[3,4-b]indol-6-yl]piperazine-1-carboxylate
SMILESCn1c2c(c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc31)C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C25H29N5O6/c1-25(2,3)36-24(35)29-11-9-28(10-12-29)14-5-6-15-17(13-14)27(4)20-19(15)22(33)30(23(20)34)16-7-8-18(31)26-21(16)32/h5-6,13,16H,7-12H2,1-4H3,(H,26,31,32)
InChIKeyBZUIKFKGFSEFBF-UHFFFAOYSA-N
XLogP1.64
TPSA121.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 51.64
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 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazine-1-carboxylate
CID 155438203
tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazine-1-carboxylate
CID 135147127
tert-butyl 4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 154670046
tert-butyl 4-[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 165137216
tert-butyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate
CID 165137061
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-4-methylphenyl]piperazine-1-carboxylate
CID 170979417
tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-1-carboxylate
CID 134413948
tert-butyl (3aR,7aS)-5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 167401121
tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride
CID 158727353
tert-butyl 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]piperidine-1-carboxylate
CID 162482506
tert-butyl 4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperazine-1-carboxylate
CID 156820716
tert-butyl 4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperazine-1-carboxylate
CID 151282849

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1,3-dioxopyrrolo[3,4-b]indol-6-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1,3-dioxopyrrolo[3,4-b]indol-6-yl]piperazine-1-carboxylate (CID 170669672) is tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1,3-dioxopyrrolo[3,4-b]indol-6-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1,3-dioxopyrrolo[3,4-b]indol-6-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1,3-dioxopyrrolo[3,4-b]indol-6-yl]piperazine-1-carboxylate is Cn1c2c(c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc31)C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1,3-dioxopyrrolo[3,4-b]indol-6-yl]piperazine-1-carboxylate?
The InChIKey is BZUIKFKGFSEFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O6/c1-25(2,3)36-24(35)29-11-9-28(10-12-29)14-5-6-15-17(13-14)27(4)20-19(15)22(33)30(23(20)34)16-7-8-18(31)26-21(16)32/h5-6,13,16H,7-12H2,1-4H3,(H,26,31,32).
What are the key properties of tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1,3-dioxopyrrolo[3,4-b]indol-6-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1,3-dioxopyrrolo[3,4-b]indol-6-yl]piperazine-1-carboxylate has a molecular weight of 495.54 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1,3-dioxopyrrolo[3,4-b]indol-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 170669672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).