tert-butyl N-[5-(3-oxo-4H-quinoxalin-2-yl)pentyl]carbamate

C18H25N3O3 — CID 101224027

IUPACtert-butyl N-[5-(3-oxo-4H-quinoxalin-2-yl)pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCc1nc2ccccc2[nH]c1=O
InChIInChI=1S/C18H25N3O3/c1-18(2,3)24-17(23)19-12-8-4-5-11-15-16(22)21-14-10-7-6-9-13(14)20-15/h6-7,9-10H,4-5,8,11-12H2,1-3H3,(H,19,23)(H,21,22)
InChIKeyQAVIVMUXDCQRON-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.16
Rot. Bonds6

About tert-butyl N-[5-(3-oxo-4H-quinoxalin-2-yl)pentyl]carbamate

tert-butyl N-[5-(3-oxo-4H-quinoxalin-2-yl)pentyl]carbamate (PubChem CID 101224027) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is tert-butyl N-[5-(3-oxo-4H-quinoxalin-2-yl)pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(3-oxo-4H-quinoxalin-2-yl)pentyl]carbamate
PubChem CID101224027
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Nametert-butyl N-[5-(3-oxo-4H-quinoxalin-2-yl)pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCc1nc2ccccc2[nH]c1=O
InChIInChI=1S/C18H25N3O3/c1-18(2,3)24-17(23)19-12-8-4-5-11-15-16(22)21-14-10-7-6-9-13(14)20-15/h6-7,9-10H,4-5,8,11-12H2,1-3H3,(H,19,23)(H,21,22)
InChIKeyQAVIVMUXDCQRON-UHFFFAOYSA-N
XLogP3.16
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(3-oxo-4H-quinoxalin-2-yl)pentyl]carbamate?
The IUPAC name of tert-butyl N-[5-(3-oxo-4H-quinoxalin-2-yl)pentyl]carbamate (CID 101224027) is tert-butyl N-[5-(3-oxo-4H-quinoxalin-2-yl)pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(3-oxo-4H-quinoxalin-2-yl)pentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(3-oxo-4H-quinoxalin-2-yl)pentyl]carbamate is CC(C)(C)OC(=O)NCCCCCc1nc2ccccc2[nH]c1=O.
What is the InChIKey of tert-butyl N-[5-(3-oxo-4H-quinoxalin-2-yl)pentyl]carbamate?
The InChIKey is QAVIVMUXDCQRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-18(2,3)24-17(23)19-12-8-4-5-11-15-16(22)21-14-10-7-6-9-13(14)20-15/h6-7,9-10H,4-5,8,11-12H2,1-3H3,(H,19,23)(H,21,22).
What are the key properties of tert-butyl N-[5-(3-oxo-4H-quinoxalin-2-yl)pentyl]carbamate?
tert-butyl N-[5-(3-oxo-4H-quinoxalin-2-yl)pentyl]carbamate has a molecular weight of 331.42 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(3-oxo-4H-quinoxalin-2-yl)pentyl]carbamate is sourced from PubChem (CID 101224027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).