tert-butyl 4-[2-[1-[(3S)-2,6-dioxopiperidin-3-yl]benzo[e][1]benzofuran-7-yl]oxyethylamino]piperidine-1-carboxylate

C29H35N3O6 — CID 160599860

IUPACtert-butyl 4-[2-[1-[(3S)-2,6-dioxopiperidin-3-yl]benzo[e][1]benzofuran-7-yl]oxyethylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCCOc2ccc3c(ccc4occ([C@@H]5CCC(=O)NC5=O)c43)c2)CC1
InChIInChI=1S/C29H35N3O6/c1-29(2,3)38-28(35)32-13-10-19(11-14-32)30-12-15-36-20-5-6-21-18(16-20)4-8-24-26(21)23(17-37-24)22-7-9-25(33)31-27(22)34/h4-6,8,16-17,19,22,30H,7,9-15H2,1-3H3,(H,31,33,34)/t22-/m0/s1
InChIKeyQPKSGFJMDCJFHW-QFIPXVFZSA-N
MW521.61 g/mol
LogP4.47
Rot. Bonds6

About tert-butyl 4-[2-[1-[(3S)-2,6-dioxopiperidin-3-yl]benzo[e][1]benzofuran-7-yl]oxyethylamino]piperidine-1-carboxylate

tert-butyl 4-[2-[1-[(3S)-2,6-dioxopiperidin-3-yl]benzo[e][1]benzofuran-7-yl]oxyethylamino]piperidine-1-carboxylate (PubChem CID 160599860) has the molecular formula C29H35N3O6 and a molecular weight of 521.61 g/mol. Its IUPAC name is tert-butyl 4-[2-[1-[(3S)-2,6-dioxopiperidin-3-yl]benzo[e][1]benzofuran-7-yl]oxyethylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[1-[(3S)-2,6-dioxopiperidin-3-yl]benzo[e][1]benzofuran-7-yl]oxyethylamino]piperidine-1-carboxylate
PubChem CID160599860
Molecular FormulaC29H35N3O6
Molecular Weight521.61 g/mol
Exact Mass521.25
IUPAC Nametert-butyl 4-[2-[1-[(3S)-2,6-dioxopiperidin-3-yl]benzo[e][1]benzofuran-7-yl]oxyethylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCCOc2ccc3c(ccc4occ([C@@H]5CCC(=O)NC5=O)c43)c2)CC1
InChIInChI=1S/C29H35N3O6/c1-29(2,3)38-28(35)32-13-10-19(11-14-32)30-12-15-36-20-5-6-21-18(16-20)4-8-24-26(21)23(17-37-24)22-7-9-25(33)31-27(22)34/h4-6,8,16-17,19,22,30H,7,9-15H2,1-3H3,(H,31,33,34)/t22-/m0/s1
InChIKeyQPKSGFJMDCJFHW-QFIPXVFZSA-N
XLogP4.47
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.61
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[2-[1-[(3R)-2,6-dioxopiperidin-3-yl]furo[3,2-f]quinolin-7-yl]oxyethylamino]piperidine-1-carboxylate
CID 166645487
(3R)-3-[7-[3-(4-methylpiperazin-1-yl)propoxy]benzo[e][1]benzofuran-1-yl]piperidine-2,6-dione
CID 160897263
tert-butyl N-[1-[(3R)-2,6-dioxopiperidin-3-yl]benzo[e][1]benzofuran-7-yl]carbamate
CID 158099480
tert-butyl 4-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]oxyethyl-methylamino]piperidine-1-carboxylate
CID 161398393
3-[7-[2-[methyl(piperidin-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]piperidine-2,6-dione
CID 147267812
N-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1]benzofuran-7-yl]-2-piperazin-1-ylacetamide
CID 177117602
(3S)-3-[6-[2-(dimethylamino)ethoxy]benzo[f][1]benzofuran-3-yl]piperidine-2,6-dione
CID 159163611
(3S)-3-[7-(morpholin-4-ylmethyl)benzo[e][1]benzofuran-1-yl]piperidine-2,6-dione
CID 158099478
4-[7-[2-(dimethylamino)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione
CID 159671008
(4S)-4-[7-[2-(dimethylamino)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione
CID 158211484
N-[2-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1]benzofuran-7-yl]oxyethoxy]ethyl]-2-[[6-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-3-pyridinyl]oxy]acetamide
CID 170182255
(4R)-4-[7-[3-(1-methylpiperidin-4-yl)propoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione
CID 161116324

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[1-[(3S)-2,6-dioxopiperidin-3-yl]benzo[e][1]benzofuran-7-yl]oxyethylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[1-[(3S)-2,6-dioxopiperidin-3-yl]benzo[e][1]benzofuran-7-yl]oxyethylamino]piperidine-1-carboxylate (CID 160599860) is tert-butyl 4-[2-[1-[(3S)-2,6-dioxopiperidin-3-yl]benzo[e][1]benzofuran-7-yl]oxyethylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[1-[(3S)-2,6-dioxopiperidin-3-yl]benzo[e][1]benzofuran-7-yl]oxyethylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[1-[(3S)-2,6-dioxopiperidin-3-yl]benzo[e][1]benzofuran-7-yl]oxyethylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NCCOc2ccc3c(ccc4occ([C@@H]5CCC(=O)NC5=O)c43)c2)CC1.
What is the InChIKey of tert-butyl 4-[2-[1-[(3S)-2,6-dioxopiperidin-3-yl]benzo[e][1]benzofuran-7-yl]oxyethylamino]piperidine-1-carboxylate?
The InChIKey is QPKSGFJMDCJFHW-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H35N3O6/c1-29(2,3)38-28(35)32-13-10-19(11-14-32)30-12-15-36-20-5-6-21-18(16-20)4-8-24-26(21)23(17-37-24)22-7-9-25(33)31-27(22)34/h4-6,8,16-17,19,22,30H,7,9-15H2,1-3H3,(H,31,33,34)/t22-/m0/s1.
What are the key properties of tert-butyl 4-[2-[1-[(3S)-2,6-dioxopiperidin-3-yl]benzo[e][1]benzofuran-7-yl]oxyethylamino]piperidine-1-carboxylate?
tert-butyl 4-[2-[1-[(3S)-2,6-dioxopiperidin-3-yl]benzo[e][1]benzofuran-7-yl]oxyethylamino]piperidine-1-carboxylate has a molecular weight of 521.61 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[1-[(3S)-2,6-dioxopiperidin-3-yl]benzo[e][1]benzofuran-7-yl]oxyethylamino]piperidine-1-carboxylate is sourced from PubChem (CID 160599860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).