tert-butyl 4-[(5-hydroxy-2-adamantyl)carbamoyl]-2,3-dihydroquinoxaline-1-carboxylate

C24H33N3O4 — CID 25134156

IUPACtert-butyl 4-[(5-hydroxy-2-adamantyl)carbamoyl]-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)NC2C3CC4CC2CC(O)(C4)C3)c2ccccc21
InChIInChI=1S/C24H33N3O4/c1-23(2,3)31-22(29)27-9-8-26(18-6-4-5-7-19(18)27)21(28)25-20-16-10-15-11-17(20)14-24(30,12-15)13-16/h4-7,15-17,20,30H,8-14H2,1-3H3,(H,25,28)
InChIKeyXZAQLCUUDQAVQJ-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.90
Rot. Bonds1

About tert-butyl 4-[(5-hydroxy-2-adamantyl)carbamoyl]-2,3-dihydroquinoxaline-1-carboxylate

tert-butyl 4-[(5-hydroxy-2-adamantyl)carbamoyl]-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 25134156) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is tert-butyl 4-[(5-hydroxy-2-adamantyl)carbamoyl]-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-hydroxy-2-adamantyl)carbamoyl]-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID25134156
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC Nametert-butyl 4-[(5-hydroxy-2-adamantyl)carbamoyl]-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)NC2C3CC4CC2CC(O)(C4)C3)c2ccccc21
InChIInChI=1S/C24H33N3O4/c1-23(2,3)31-22(29)27-9-8-26(18-6-4-5-7-19(18)27)21(28)25-20-16-10-15-11-17(20)14-24(30,12-15)13-16/h4-7,15-17,20,30H,8-14H2,1-3H3,(H,25,28)
InChIKeyXZAQLCUUDQAVQJ-UHFFFAOYSA-N
XLogP3.90
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-hydroxy-2-adamantyl)carbamoyl]-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-hydroxy-2-adamantyl)carbamoyl]-2,3-dihydroquinoxaline-1-carboxylate (CID 25134156) is tert-butyl 4-[(5-hydroxy-2-adamantyl)carbamoyl]-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-hydroxy-2-adamantyl)carbamoyl]-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-hydroxy-2-adamantyl)carbamoyl]-2,3-dihydroquinoxaline-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)NC2C3CC4CC2CC(O)(C4)C3)c2ccccc21.
What is the InChIKey of tert-butyl 4-[(5-hydroxy-2-adamantyl)carbamoyl]-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is XZAQLCUUDQAVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4/c1-23(2,3)31-22(29)27-9-8-26(18-6-4-5-7-19(18)27)21(28)25-20-16-10-15-11-17(20)14-24(30,12-15)13-16/h4-7,15-17,20,30H,8-14H2,1-3H3,(H,25,28).
What are the key properties of tert-butyl 4-[(5-hydroxy-2-adamantyl)carbamoyl]-2,3-dihydroquinoxaline-1-carboxylate?
tert-butyl 4-[(5-hydroxy-2-adamantyl)carbamoyl]-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 427.55 g/mol, XLogP of 3.90, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-hydroxy-2-adamantyl)carbamoyl]-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 25134156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).