tert-butyl 4-[[4-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate

C26H39N5O4 — CID 171774165

IUPACtert-butyl 4-[[4-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2CCCN(c3ccc([C@H]4CCC(=O)NC4=O)cn3)CC2)CC1
InChIInChI=1S/C26H39N5O4/c1-26(2,3)35-25(34)31-13-9-19(10-14-31)18-29-11-4-12-30(16-15-29)22-7-5-20(17-27-22)21-6-8-23(32)28-24(21)33/h5,7,17,19,21H,4,6,8-16,18H2,1-3H3,(H,28,32,33)/t21-/m1/s1
InChIKeyDDJRHCMLALTKMG-OAQYLSRUSA-N
MW485.63 g/mol
LogP2.76
Rot. Bonds4

About tert-butyl 4-[[4-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 171774165) has the molecular formula C26H39N5O4 and a molecular weight of 485.63 g/mol. Its IUPAC name is tert-butyl 4-[[4-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate
PubChem CID171774165
Molecular FormulaC26H39N5O4
Molecular Weight485.63 g/mol
Exact Mass485.30
IUPAC Nametert-butyl 4-[[4-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2CCCN(c3ccc([C@H]4CCC(=O)NC4=O)cn3)CC2)CC1
InChIInChI=1S/C26H39N5O4/c1-26(2,3)35-25(34)31-13-9-19(10-14-31)18-29-11-4-12-30(16-15-29)22-7-5-20(17-27-22)21-6-8-23(32)28-24(21)33/h5,7,17,19,21H,4,6,8-16,18H2,1-3H3,(H,28,32,33)/t21-/m1/s1
InChIKeyDDJRHCMLALTKMG-OAQYLSRUSA-N
XLogP2.76
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[4-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 166113298
tert-butyl 4-[[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177363904
3-[6-(azetidin-1-yl)-3-pyridinyl]piperidine-2,6-dione
CID 166113376
tert-butyl 4-[[4-(5-iodo-2-pyridinyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177363385
tert-butyl 4-[[4-[6-[(2,6-dioxopiperidin-3-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177300780
tert-butyl 4-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate
CID 167190323
tert-butyl 1-[2-[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]acetyl]-4-methylpiperidine-4-carboxylate
CID 172570460
tert-butyl 1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]-4-methylpiperidine-4-carboxylate
CID 172569961
3-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
CID 166112962
tert-butyl 4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidine-1-carboxylate;ethane
CID 166113013
3-[6-[4-[[4-[4-(6-amino-3-pyridinyl)piperazine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
CID 166112693
tert-butyl 4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperazine-1-carboxylate
CID 146523656

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate (CID 171774165) is tert-butyl 4-[[4-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN2CCCN(c3ccc([C@H]4CCC(=O)NC4=O)cn3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is DDJRHCMLALTKMG-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H39N5O4/c1-26(2,3)35-25(34)31-13-9-19(10-14-31)18-29-11-4-12-30(16-15-29)22-7-5-20(17-27-22)21-6-8-23(32)28-24(21)33/h5,7,17,19,21H,4,6,8-16,18H2,1-3H3,(H,28,32,33)/t21-/m1/s1.
What are the key properties of tert-butyl 4-[[4-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 485.63 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 171774165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).