tert-butyl 6-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]propoxy]-2-azaspiro[3.3]heptane-2-carboxylate

C32H45N5O6 — CID 166118456

IUPACtert-butyl 6-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]propoxy]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(CCCOC4CC5(C4)CN(C(=O)OC(C)(C)C)C5)CC3)cc21
InChIInChI=1S/C32H45N5O6/c1-31(2,3)43-30(41)36-19-32(20-36)17-23(18-32)42-15-5-12-35-13-10-21(11-14-35)22-6-7-24-26(16-22)34(4)29(40)37(24)25-8-9-27(38)33-28(25)39/h6-7,16,21,23,25H,5,8-15,17-20H2,1-4H3,(H,33,38,39)
InChIKeyHNBCKEDYKFYKHS-UHFFFAOYSA-N
MW595.74 g/mol
LogP3.30
Rot. Bonds7

About tert-butyl 6-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]propoxy]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]propoxy]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 166118456) has the molecular formula C32H45N5O6 and a molecular weight of 595.74 g/mol. Its IUPAC name is tert-butyl 6-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]propoxy]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]propoxy]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID166118456
Molecular FormulaC32H45N5O6
Molecular Weight595.74 g/mol
Exact Mass595.34
IUPAC Nametert-butyl 6-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]propoxy]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(CCCOC4CC5(C4)CN(C(=O)OC(C)(C)C)C5)CC3)cc21
InChIInChI=1S/C32H45N5O6/c1-31(2,3)43-30(41)36-19-32(20-36)17-23(18-32)42-15-5-12-35-13-10-21(11-14-35)22-6-7-24-26(16-22)34(4)29(40)37(24)25-8-9-27(38)33-28(25)39/h6-7,16,21,23,25H,5,8-15,17-20H2,1-4H3,(H,33,38,39)
InChIKeyHNBCKEDYKFYKHS-UHFFFAOYSA-N
XLogP3.30
TPSA115.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.74
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 6-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]propoxy]-2-azaspiro[3.3]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 6-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 176911941
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
3-[3-methyl-5-[1-(methylaminomethyl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 168900516
tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazine-1-carboxylate
CID 155438203
3-[5-(4-hydroxycyclohexyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 155405525
3-[3-methyl-5-[1-[[4-[2-(methylamino)ethoxy]cyclohexyl]methyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 166118276
tert-butyl 4-[3-methyl-2-oxo-1-(2-oxoazepan-3-yl)benzimidazol-5-yl]piperidine-1-carboxylate
CID 171844058
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
tert-butyl 4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]piperidine-1-carboxylate
CID 146598368
3-[5-[[4-[3-(4-ethylpiperazin-1-yl)propoxy]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 167243097
4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carbaldehyde
CID 156798922
tert-butyl 2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxo-3-propan-2-ylbenzimidazol-5-yl]piperidin-1-yl]acetate
CID 156507242

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]propoxy]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]propoxy]-2-azaspiro[3.3]heptane-2-carboxylate (CID 166118456) is tert-butyl 6-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]propoxy]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]propoxy]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]propoxy]-2-azaspiro[3.3]heptane-2-carboxylate is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(CCCOC4CC5(C4)CN(C(=O)OC(C)(C)C)C5)CC3)cc21.
What is the InChIKey of tert-butyl 6-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]propoxy]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is HNBCKEDYKFYKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N5O6/c1-31(2,3)43-30(41)36-19-32(20-36)17-23(18-32)42-15-5-12-35-13-10-21(11-14-35)22-6-7-24-26(16-22)34(4)29(40)37(24)25-8-9-27(38)33-28(25)39/h6-7,16,21,23,25H,5,8-15,17-20H2,1-4H3,(H,33,38,39).
What are the key properties of tert-butyl 6-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]propoxy]-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]propoxy]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 595.74 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]propoxy]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 166118456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).