tert-butyl 4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]piperidine-1-carboxylate

C27H31N3O5 — CID 167471119

IUPACtert-butyl 4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2ccc3c4c(cccc24)C(=O)N3C2CCC(=O)NC2=O)CC1
InChIInChI=1S/C27H31N3O5/c1-27(2,3)35-26(34)29-13-11-16(12-14-29)15-17-7-8-20-23-18(17)5-4-6-19(23)25(33)30(20)21-9-10-22(31)28-24(21)32/h4-8,16,21H,9-15H2,1-3H3,(H,28,31,32)
InChIKeySYSRHHKLVDHCFM-UHFFFAOYSA-N
MW477.56 g/mol
LogP3.79
Rot. Bonds3

About tert-butyl 4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]piperidine-1-carboxylate (PubChem CID 167471119) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is tert-butyl 4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]piperidine-1-carboxylate
PubChem CID167471119
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Nametert-butyl 4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2ccc3c4c(cccc24)C(=O)N3C2CCC(=O)NC2=O)CC1
InChIInChI=1S/C27H31N3O5/c1-27(2,3)35-26(34)29-13-11-16(12-14-29)15-17-7-8-20-23-18(17)5-4-6-19(23)25(33)30(20)21-9-10-22(31)28-24(21)32/h4-8,16,21H,9-15H2,1-3H3,(H,28,31,32)
InChIKeySYSRHHKLVDHCFM-UHFFFAOYSA-N
XLogP3.79
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]piperidine-1-carboxylate
CID 162482506
tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]benzoyl]piperazine-1-carboxylate
CID 155194613
tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 155208106
tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-3,3-difluoropiperidine-1-carboxylate
CID 167470913
tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-4-isocyanopiperidine-1-carboxylate
CID 164836537
tert-butyl 4-[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 167599224
tert-butyl 4-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]cyclopropyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 155194583
tert-butyl 4-[[(E)-3-amino-2-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonyl]prop-2-enylidene]amino]-4-methylpiperidine-1-carboxylate
CID 155208197
3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 167677418
3-[5-[(1-chloroazetidin-3-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 169102169
tert-butyl 4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]piperidine-1-carboxylate
CID 170701502
tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazine-1-carboxylate
CID 135147127

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]piperidine-1-carboxylate (CID 167471119) is tert-butyl 4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cc2ccc3c4c(cccc24)C(=O)N3C2CCC(=O)NC2=O)CC1.
What is the InChIKey of tert-butyl 4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]piperidine-1-carboxylate?
The InChIKey is SYSRHHKLVDHCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-27(2,3)35-26(34)29-13-11-16(12-14-29)15-17-7-8-20-23-18(17)5-4-6-19(23)25(33)30(20)21-9-10-22(31)28-24(21)32/h4-8,16,21H,9-15H2,1-3H3,(H,28,31,32).
What are the key properties of tert-butyl 4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]piperidine-1-carboxylate has a molecular weight of 477.56 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 167471119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).