tert-butyl 4-[3-[5-(2,6-dioxopiperidine-3-carboximidoyl)-6-hydroxynaphthalen-2-yl]prop-2-ynoxy]piperidine-1-carboxylate

C29H33N3O6 — CID 175626102

IUPACtert-butyl 4-[3-[5-(2,6-dioxopiperidine-3-carboximidoyl)-6-hydroxynaphthalen-2-yl]prop-2-ynoxy]piperidine-1-carboxylate
SMILES[H]/N=C(/c1c(O)ccc2cc(C#CCOC3CCN(C(=O)OC(C)(C)C)CC3)ccc12)C1CCC(=O)NC1=O
InChIInChI=1S/C29H33N3O6/c1-29(2,3)38-28(36)32-14-12-20(13-15-32)37-16-4-5-18-6-8-21-19(17-18)7-10-23(33)25(21)26(30)22-9-11-24(34)31-27(22)35/h6-8,10,17,20,22,30,33H,9,11-16H2,1-3H3,(H,31,34,35)/b30-26+
InChIKeyVUFFRIYISNELCR-URGPHPNLSA-N
MW519.60 g/mol
LogP3.73
Rot. Bonds4

About tert-butyl 4-[3-[5-(2,6-dioxopiperidine-3-carboximidoyl)-6-hydroxynaphthalen-2-yl]prop-2-ynoxy]piperidine-1-carboxylate

tert-butyl 4-[3-[5-(2,6-dioxopiperidine-3-carboximidoyl)-6-hydroxynaphthalen-2-yl]prop-2-ynoxy]piperidine-1-carboxylate (PubChem CID 175626102) has the molecular formula C29H33N3O6 and a molecular weight of 519.60 g/mol. Its IUPAC name is tert-butyl 4-[3-[5-(2,6-dioxopiperidine-3-carboximidoyl)-6-hydroxynaphthalen-2-yl]prop-2-ynoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[5-(2,6-dioxopiperidine-3-carboximidoyl)-6-hydroxynaphthalen-2-yl]prop-2-ynoxy]piperidine-1-carboxylate
PubChem CID175626102
Molecular FormulaC29H33N3O6
Molecular Weight519.60 g/mol
Exact Mass519.24
IUPAC Nametert-butyl 4-[3-[5-(2,6-dioxopiperidine-3-carboximidoyl)-6-hydroxynaphthalen-2-yl]prop-2-ynoxy]piperidine-1-carboxylate
SMILES[H]/N=C(/c1c(O)ccc2cc(C#CCOC3CCN(C(=O)OC(C)(C)C)CC3)ccc12)C1CCC(=O)NC1=O
InChIInChI=1S/C29H33N3O6/c1-29(2,3)38-28(36)32-14-12-20(13-15-32)37-16-4-5-18-6-8-21-19(17-18)7-10-23(33)25(21)26(30)22-9-11-24(34)31-27(22)35/h6-8,10,17,20,22,30,33H,9,11-16H2,1-3H3,(H,31,34,35)/b30-26+
InChIKeyVUFFRIYISNELCR-URGPHPNLSA-N
XLogP3.73
TPSA129.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 53.73
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-[3-(2,6-dioxopiperidine-3-carboximidoyl)-2-(methylamino)phenyl]prop-2-ynoxy]piperidine-1-carboxylate
CID 177072798
tert-butyl 4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]piperidine-1-carboxylate
CID 146598368
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-[3-[1-[(2,6-dioxopiperidin-3-yl)methyl]-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidine-1-carboxylate
CID 159594331
tert-butyl 4-but-2-ynoxypiperidine-1-carboxylate
CID 154957626
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-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 155437728
tert-butyl N-[1-[4-[4-[3-[3-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]piperidine-1-carbonyl]piperidin-1-yl]sulfonylpiperidin-4-yl]carbamate
CID 177052936
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxypiperidine-1-carboxylate
CID 170321392
3-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]cyclobutane-1-carboxylic acid
CID 171853489
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-[6-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]oxyprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177052347

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[5-(2,6-dioxopiperidine-3-carboximidoyl)-6-hydroxynaphthalen-2-yl]prop-2-ynoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[5-(2,6-dioxopiperidine-3-carboximidoyl)-6-hydroxynaphthalen-2-yl]prop-2-ynoxy]piperidine-1-carboxylate (CID 175626102) is tert-butyl 4-[3-[5-(2,6-dioxopiperidine-3-carboximidoyl)-6-hydroxynaphthalen-2-yl]prop-2-ynoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[5-(2,6-dioxopiperidine-3-carboximidoyl)-6-hydroxynaphthalen-2-yl]prop-2-ynoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[5-(2,6-dioxopiperidine-3-carboximidoyl)-6-hydroxynaphthalen-2-yl]prop-2-ynoxy]piperidine-1-carboxylate is [H]/N=C(/c1c(O)ccc2cc(C#CCOC3CCN(C(=O)OC(C)(C)C)CC3)ccc12)C1CCC(=O)NC1=O.
What is the InChIKey of tert-butyl 4-[3-[5-(2,6-dioxopiperidine-3-carboximidoyl)-6-hydroxynaphthalen-2-yl]prop-2-ynoxy]piperidine-1-carboxylate?
The InChIKey is VUFFRIYISNELCR-URGPHPNLSA-N. The full InChI is InChI=1S/C29H33N3O6/c1-29(2,3)38-28(36)32-14-12-20(13-15-32)37-16-4-5-18-6-8-21-19(17-18)7-10-23(33)25(21)26(30)22-9-11-24(34)31-27(22)35/h6-8,10,17,20,22,30,33H,9,11-16H2,1-3H3,(H,31,34,35)/b30-26+.
What are the key properties of tert-butyl 4-[3-[5-(2,6-dioxopiperidine-3-carboximidoyl)-6-hydroxynaphthalen-2-yl]prop-2-ynoxy]piperidine-1-carboxylate?
tert-butyl 4-[3-[5-(2,6-dioxopiperidine-3-carboximidoyl)-6-hydroxynaphthalen-2-yl]prop-2-ynoxy]piperidine-1-carboxylate has a molecular weight of 519.60 g/mol, XLogP of 3.73, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[5-(2,6-dioxopiperidine-3-carboximidoyl)-6-hydroxynaphthalen-2-yl]prop-2-ynoxy]piperidine-1-carboxylate is sourced from PubChem (CID 175626102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).