tert-butyl 4-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate

C20H28N4O4 — CID 167190323

IUPACtert-butyl 4-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2cc(C3CCC(=O)NC3=O)ccn2)CC1
InChIInChI=1S/C20H28N4O4/c1-20(2,3)28-19(27)24-10-4-9-23(11-12-24)16-13-14(7-8-21-16)15-5-6-17(25)22-18(15)26/h7-8,13,15H,4-6,9-12H2,1-3H3,(H,22,25,26)
InChIKeyCDBPXAILMKWVSX-UHFFFAOYSA-N
MW388.47 g/mol
LogP2.05
Rot. Bonds2

About tert-butyl 4-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate (PubChem CID 167190323) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is tert-butyl 4-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate
PubChem CID167190323
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC Nametert-butyl 4-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2cc(C3CCC(=O)NC3=O)ccn2)CC1
InChIInChI=1S/C20H28N4O4/c1-20(2,3)28-19(27)24-10-4-9-23(11-12-24)16-13-14(7-8-21-16)15-5-6-17(25)22-18(15)26/h7-8,13,15H,4-6,9-12H2,1-3H3,(H,22,25,26)
InChIKeyCDBPXAILMKWVSX-UHFFFAOYSA-N
XLogP2.05
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 166113298
tert-butyl 4-[[4-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate
CID 171774165
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-4-methylphenyl]piperazine-1-carboxylate
CID 170979417
tert-butyl 4-(4-cyano-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 75365577
tert-butyl 4-(6-methoxypyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 171997599
tert-butyl 4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperazine-1-carboxylate
CID 146523656
tert-butyl 7-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166113222
3-[2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-4-pyridinyl]piperidine-2,6-dione
CID 166113557
tert-butyl 4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3-methylazetidin-3-yl]piperazine-1-carboxylate
CID 177364649
tert-butyl 2-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 170979463
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazine-1-carboxylate
CID 170321259
tert-butyl 4-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]piperazine-1-carboxylate
CID 166117069

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate (CID 167190323) is tert-butyl 4-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(c2cc(C3CCC(=O)NC3=O)ccn2)CC1.
What is the InChIKey of tert-butyl 4-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate?
The InChIKey is CDBPXAILMKWVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4/c1-20(2,3)28-19(27)24-10-4-9-23(11-12-24)16-13-14(7-8-21-16)15-5-6-17(25)22-18(15)26/h7-8,13,15H,4-6,9-12H2,1-3H3,(H,22,25,26).
What are the key properties of tert-butyl 4-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate has a molecular weight of 388.47 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 167190323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).