tert-butyl N-methyl-N-[3-[4-[(4-nitrophenoxy)carbonylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]carbamate

C25H24N6O6 — CID 58818958

IUPACtert-butyl N-methyl-N-[3-[4-[(4-nitrophenoxy)carbonylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]carbamate
SMILESCN(C(=O)OC(C)(C)C)c1nccn2c(-c3ccc(NC(=O)Oc4ccc([N+](=O)[O-])cc4)cc3)cnc12
InChIInChI=1S/C25H24N6O6/c1-25(2,3)37-24(33)29(4)21-22-27-15-20(30(22)14-13-26-21)16-5-7-17(8-6-16)28-23(32)36-19-11-9-18(10-12-19)31(34)35/h5-15H,1-4H3,(H,28,32)
InChIKeyZYZLOGOMBUUDDM-UHFFFAOYSA-N
MW504.50 g/mol
LogP5.29
Rot. Bonds5

About tert-butyl N-methyl-N-[3-[4-[(4-nitrophenoxy)carbonylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]carbamate

tert-butyl N-methyl-N-[3-[4-[(4-nitrophenoxy)carbonylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]carbamate (PubChem CID 58818958) has the molecular formula C25H24N6O6 and a molecular weight of 504.50 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[3-[4-[(4-nitrophenoxy)carbonylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[3-[4-[(4-nitrophenoxy)carbonylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]carbamate
PubChem CID58818958
Molecular FormulaC25H24N6O6
Molecular Weight504.50 g/mol
Exact Mass504.18
IUPAC Nametert-butyl N-methyl-N-[3-[4-[(4-nitrophenoxy)carbonylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]carbamate
SMILESCN(C(=O)OC(C)(C)C)c1nccn2c(-c3ccc(NC(=O)Oc4ccc([N+](=O)[O-])cc4)cc3)cnc12
InChIInChI=1S/C25H24N6O6/c1-25(2,3)37-24(33)29(4)21-22-27-15-20(30(22)14-13-26-21)16-5-7-17(8-6-16)28-23(32)36-19-11-9-18(10-12-19)31(34)35/h5-15H,1-4H3,(H,28,32)
InChIKeyZYZLOGOMBUUDDM-UHFFFAOYSA-N
XLogP5.29
TPSA141.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.50
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[3-[4-[(4-nitrophenoxy)carbonylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[3-[4-[(4-nitrophenoxy)carbonylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]carbamate (CID 58818958) is tert-butyl N-methyl-N-[3-[4-[(4-nitrophenoxy)carbonylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[3-[4-[(4-nitrophenoxy)carbonylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[3-[4-[(4-nitrophenoxy)carbonylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]carbamate is CN(C(=O)OC(C)(C)C)c1nccn2c(-c3ccc(NC(=O)Oc4ccc([N+](=O)[O-])cc4)cc3)cnc12.
What is the InChIKey of tert-butyl N-methyl-N-[3-[4-[(4-nitrophenoxy)carbonylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]carbamate?
The InChIKey is ZYZLOGOMBUUDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O6/c1-25(2,3)37-24(33)29(4)21-22-27-15-20(30(22)14-13-26-21)16-5-7-17(8-6-16)28-23(32)36-19-11-9-18(10-12-19)31(34)35/h5-15H,1-4H3,(H,28,32).
What are the key properties of tert-butyl N-methyl-N-[3-[4-[(4-nitrophenoxy)carbonylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]carbamate?
tert-butyl N-methyl-N-[3-[4-[(4-nitrophenoxy)carbonylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]carbamate has a molecular weight of 504.50 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[3-[4-[(4-nitrophenoxy)carbonylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]carbamate is sourced from PubChem (CID 58818958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).