tert-butyl 4-[3-[3-(2,6-dioxopiperidine-3-carboximidoyl)-2-(methylamino)phenyl]prop-2-ynoxy]piperidine-1-carboxylate

C26H34N4O5 — CID 177072798

IUPACtert-butyl 4-[3-[3-(2,6-dioxopiperidine-3-carboximidoyl)-2-(methylamino)phenyl]prop-2-ynoxy]piperidine-1-carboxylate
SMILES[H]/N=C(/c1cccc(C#CCOC2CCN(C(=O)OC(C)(C)C)CC2)c1NC)C1CCC(=O)NC1=O
InChIInChI=1S/C26H34N4O5/c1-26(2,3)35-25(33)30-14-12-18(13-15-30)34-16-6-8-17-7-5-9-19(23(17)28-4)22(27)20-10-11-21(31)29-24(20)32/h5,7,9,18,20,27-28H,10-16H2,1-4H3,(H,29,31,32)/b27-22-
InChIKeyVZQSLQVIIFDZNA-QYQHSDTDSA-N
MW482.58 g/mol
LogP2.92
Rot. Bonds5

About tert-butyl 4-[3-[3-(2,6-dioxopiperidine-3-carboximidoyl)-2-(methylamino)phenyl]prop-2-ynoxy]piperidine-1-carboxylate

tert-butyl 4-[3-[3-(2,6-dioxopiperidine-3-carboximidoyl)-2-(methylamino)phenyl]prop-2-ynoxy]piperidine-1-carboxylate (PubChem CID 177072798) has the molecular formula C26H34N4O5 and a molecular weight of 482.58 g/mol. Its IUPAC name is tert-butyl 4-[3-[3-(2,6-dioxopiperidine-3-carboximidoyl)-2-(methylamino)phenyl]prop-2-ynoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[3-(2,6-dioxopiperidine-3-carboximidoyl)-2-(methylamino)phenyl]prop-2-ynoxy]piperidine-1-carboxylate
PubChem CID177072798
Molecular FormulaC26H34N4O5
Molecular Weight482.58 g/mol
Exact Mass482.25
IUPAC Nametert-butyl 4-[3-[3-(2,6-dioxopiperidine-3-carboximidoyl)-2-(methylamino)phenyl]prop-2-ynoxy]piperidine-1-carboxylate
SMILES[H]/N=C(/c1cccc(C#CCOC2CCN(C(=O)OC(C)(C)C)CC2)c1NC)C1CCC(=O)NC1=O
InChIInChI=1S/C26H34N4O5/c1-26(2,3)35-25(33)30-14-12-18(13-15-30)34-16-6-8-17-7-5-9-19(23(17)28-4)22(27)20-10-11-21(31)29-24(20)32/h5,7,9,18,20,27-28H,10-16H2,1-4H3,(H,29,31,32)/b27-22-
InChIKeyVZQSLQVIIFDZNA-QYQHSDTDSA-N
XLogP2.92
TPSA120.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[3-[5-(2,6-dioxopiperidine-3-carboximidoyl)-6-hydroxynaphthalen-2-yl]prop-2-ynoxy]piperidine-1-carboxylate
CID 175626102
tert-butyl 4-[3-[1-[(2,6-dioxopiperidin-3-yl)methyl]-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidine-1-carboxylate
CID 159594331
tert-butyl (3R)-3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]pyrrolidine-1-carboxylate
CID 138728350
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-[3-[2-(3,3-difluoropiperidin-1-yl)ethyl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione
CID 176933242
tert-butyl 4-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]prop-2-ynoxy]piperidine-1-carbonyl]piperidine-1-carboxylate
CID 177052037
tert-butyl 4-but-2-ynoxypiperidine-1-carboxylate
CID 154957626
tert-butyl 4-[2-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-formylphenyl]ethynyl]piperidine-1-carboxylate
CID 166982444
3-[4-[1-(4-cyclohexylbutyl)piperidin-4-yl]oxy-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione
CID 175632118
CID 159416864
CID 159416864
tert-butyl 4-[2-[(2,6-dioxopiperidin-3-yl)amino]benzoyl]piperazine-1-carboxylate
CID 177301521
tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-2H-quinolin-5-yl]oxy]piperidin-1-yl]piperidine-1-carboxylate
CID 170450016

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[3-(2,6-dioxopiperidine-3-carboximidoyl)-2-(methylamino)phenyl]prop-2-ynoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[3-(2,6-dioxopiperidine-3-carboximidoyl)-2-(methylamino)phenyl]prop-2-ynoxy]piperidine-1-carboxylate (CID 177072798) is tert-butyl 4-[3-[3-(2,6-dioxopiperidine-3-carboximidoyl)-2-(methylamino)phenyl]prop-2-ynoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[3-(2,6-dioxopiperidine-3-carboximidoyl)-2-(methylamino)phenyl]prop-2-ynoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[3-(2,6-dioxopiperidine-3-carboximidoyl)-2-(methylamino)phenyl]prop-2-ynoxy]piperidine-1-carboxylate is [H]/N=C(/c1cccc(C#CCOC2CCN(C(=O)OC(C)(C)C)CC2)c1NC)C1CCC(=O)NC1=O.
What is the InChIKey of tert-butyl 4-[3-[3-(2,6-dioxopiperidine-3-carboximidoyl)-2-(methylamino)phenyl]prop-2-ynoxy]piperidine-1-carboxylate?
The InChIKey is VZQSLQVIIFDZNA-QYQHSDTDSA-N. The full InChI is InChI=1S/C26H34N4O5/c1-26(2,3)35-25(33)30-14-12-18(13-15-30)34-16-6-8-17-7-5-9-19(23(17)28-4)22(27)20-10-11-21(31)29-24(20)32/h5,7,9,18,20,27-28H,10-16H2,1-4H3,(H,29,31,32)/b27-22-.
What are the key properties of tert-butyl 4-[3-[3-(2,6-dioxopiperidine-3-carboximidoyl)-2-(methylamino)phenyl]prop-2-ynoxy]piperidine-1-carboxylate?
tert-butyl 4-[3-[3-(2,6-dioxopiperidine-3-carboximidoyl)-2-(methylamino)phenyl]prop-2-ynoxy]piperidine-1-carboxylate has a molecular weight of 482.58 g/mol, XLogP of 2.92, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[3-(2,6-dioxopiperidine-3-carboximidoyl)-2-(methylamino)phenyl]prop-2-ynoxy]piperidine-1-carboxylate is sourced from PubChem (CID 177072798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).