tert-butyl 4-[2-(cyclopentylamino)acetyl]-1-cyclopropyl-2-oxo-3H-quinoxaline-6-carboxylate

C23H31N3O4 — CID 58748605

IUPACtert-butyl 4-[2-(cyclopentylamino)acetyl]-1-cyclopropyl-2-oxo-3H-quinoxaline-6-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc2c(c1)N(C(=O)CNC1CCCC1)CC(=O)N2C1CC1
InChIInChI=1S/C23H31N3O4/c1-23(2,3)30-22(29)15-8-11-18-19(12-15)25(14-21(28)26(18)17-9-10-17)20(27)13-24-16-6-4-5-7-16/h8,11-12,16-17,24H,4-7,9-10,13-14H2,1-3H3
InChIKeyOHOHWBNKHFDERS-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.02
Rot. Bonds5

About tert-butyl 4-[2-(cyclopentylamino)acetyl]-1-cyclopropyl-2-oxo-3H-quinoxaline-6-carboxylate

tert-butyl 4-[2-(cyclopentylamino)acetyl]-1-cyclopropyl-2-oxo-3H-quinoxaline-6-carboxylate (PubChem CID 58748605) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is tert-butyl 4-[2-(cyclopentylamino)acetyl]-1-cyclopropyl-2-oxo-3H-quinoxaline-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(cyclopentylamino)acetyl]-1-cyclopropyl-2-oxo-3H-quinoxaline-6-carboxylate
PubChem CID58748605
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Nametert-butyl 4-[2-(cyclopentylamino)acetyl]-1-cyclopropyl-2-oxo-3H-quinoxaline-6-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc2c(c1)N(C(=O)CNC1CCCC1)CC(=O)N2C1CC1
InChIInChI=1S/C23H31N3O4/c1-23(2,3)30-22(29)15-8-11-18-19(12-15)25(14-21(28)26(18)17-9-10-17)20(27)13-24-16-6-4-5-7-16/h8,11-12,16-17,24H,4-7,9-10,13-14H2,1-3H3
InChIKeyOHOHWBNKHFDERS-UHFFFAOYSA-N
XLogP3.02
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(cyclopentylamino)acetyl]-1-cyclopropyl-2-oxo-3H-quinoxaline-6-carboxylate?
The IUPAC name of tert-butyl 4-[2-(cyclopentylamino)acetyl]-1-cyclopropyl-2-oxo-3H-quinoxaline-6-carboxylate (CID 58748605) is tert-butyl 4-[2-(cyclopentylamino)acetyl]-1-cyclopropyl-2-oxo-3H-quinoxaline-6-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(cyclopentylamino)acetyl]-1-cyclopropyl-2-oxo-3H-quinoxaline-6-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(cyclopentylamino)acetyl]-1-cyclopropyl-2-oxo-3H-quinoxaline-6-carboxylate is CC(C)(C)OC(=O)c1ccc2c(c1)N(C(=O)CNC1CCCC1)CC(=O)N2C1CC1.
What is the InChIKey of tert-butyl 4-[2-(cyclopentylamino)acetyl]-1-cyclopropyl-2-oxo-3H-quinoxaline-6-carboxylate?
The InChIKey is OHOHWBNKHFDERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-23(2,3)30-22(29)15-8-11-18-19(12-15)25(14-21(28)26(18)17-9-10-17)20(27)13-24-16-6-4-5-7-16/h8,11-12,16-17,24H,4-7,9-10,13-14H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(cyclopentylamino)acetyl]-1-cyclopropyl-2-oxo-3H-quinoxaline-6-carboxylate?
tert-butyl 4-[2-(cyclopentylamino)acetyl]-1-cyclopropyl-2-oxo-3H-quinoxaline-6-carboxylate has a molecular weight of 413.52 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(cyclopentylamino)acetyl]-1-cyclopropyl-2-oxo-3H-quinoxaline-6-carboxylate is sourced from PubChem (CID 58748605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).