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

C29H41N5O6 — CID 146599216

IUPACtert-butyl 4-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]oxypiperidine-1-carboxylate
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CN3CCC(OC4CCN(C(=O)OC(C)(C)C)CC4)CC3)c21
InChIInChI=1S/C29H41N5O6/c1-29(2,3)40-28(38)33-16-12-21(13-17-33)39-20-10-14-32(15-11-20)18-19-6-5-7-22-25(19)31(4)27(37)34(22)23-8-9-24(35)30-26(23)36/h5-7,20-21,23H,8-18H2,1-4H3,(H,30,35,36)
InChIKeyASRXVMMKGMXYRJ-UHFFFAOYSA-N
MW555.68 g/mol
LogP2.70
Rot. Bonds5

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

tert-butyl 4-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 146599216) has the molecular formula C29H41N5O6 and a molecular weight of 555.68 g/mol. Its IUPAC name is tert-butyl 4-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID146599216
Molecular FormulaC29H41N5O6
Molecular Weight555.68 g/mol
Exact Mass555.31
IUPAC Nametert-butyl 4-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]oxypiperidine-1-carboxylate
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CN3CCC(OC4CCN(C(=O)OC(C)(C)C)CC4)CC3)c21
InChIInChI=1S/C29H41N5O6/c1-29(2,3)40-28(38)33-16-12-21(13-17-33)39-20-10-14-32(15-11-20)18-19-6-5-7-22-25(19)31(4)27(37)34(22)23-8-9-24(35)30-26(23)36/h5-7,20-21,23H,8-18H2,1-4H3,(H,30,35,36)
InChIKeyASRXVMMKGMXYRJ-UHFFFAOYSA-N
XLogP2.70
TPSA115.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.68
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]oxypiperidine-1-carboxylate (CID 146599216) is tert-butyl 4-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]oxypiperidine-1-carboxylate is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CN3CCC(OC4CCN(C(=O)OC(C)(C)C)CC4)CC3)c21.
What is the InChIKey of tert-butyl 4-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is ASRXVMMKGMXYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O6/c1-29(2,3)40-28(38)33-16-12-21(13-17-33)39-20-10-14-32(15-11-20)18-19-6-5-7-22-25(19)31(4)27(37)34(22)23-8-9-24(35)30-26(23)36/h5-7,20-21,23H,8-18H2,1-4H3,(H,30,35,36).
What are the key properties of tert-butyl 4-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 555.68 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 146599216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).