methyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-phenylquinoxaline-6-carboxylate

C28H27N3O4 — CID 118453997

IUPACmethyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-phenylquinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccc(CNC(=O)OC(C)(C)C)cc3)nc2c1
InChIInChI=1S/C28H27N3O4/c1-28(2,3)35-27(33)29-17-18-10-12-20(13-11-18)25-24(19-8-6-5-7-9-19)30-22-15-14-21(26(32)34-4)16-23(22)31-25/h5-16H,17H2,1-4H3,(H,29,33)
InChIKeyLNSYZEZMZUIGQC-UHFFFAOYSA-N
MW469.54 g/mol
LogP5.78
Rot. Bonds5

About methyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-phenylquinoxaline-6-carboxylate

methyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-phenylquinoxaline-6-carboxylate (PubChem CID 118453997) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is methyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-phenylquinoxaline-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-phenylquinoxaline-6-carboxylate
PubChem CID118453997
Molecular FormulaC28H27N3O4
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC Namemethyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-phenylquinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccc(CNC(=O)OC(C)(C)C)cc3)nc2c1
InChIInChI=1S/C28H27N3O4/c1-28(2,3)35-27(33)29-17-18-10-12-20(13-11-18)25-24(19-8-6-5-7-9-19)30-22-15-14-21(26(32)34-4)16-23(22)31-25/h5-16H,17H2,1-4H3,(H,29,33)
InChIKeyLNSYZEZMZUIGQC-UHFFFAOYSA-N
XLogP5.78
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-phenylquinoxaline-6-carboxylate?
The IUPAC name of methyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-phenylquinoxaline-6-carboxylate (CID 118453997) is methyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-phenylquinoxaline-6-carboxylate.
What is the SMILES notation for methyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-phenylquinoxaline-6-carboxylate?
The canonical SMILES for methyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-phenylquinoxaline-6-carboxylate is COC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccc(CNC(=O)OC(C)(C)C)cc3)nc2c1.
What is the InChIKey of methyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-phenylquinoxaline-6-carboxylate?
The InChIKey is LNSYZEZMZUIGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4/c1-28(2,3)35-27(33)29-17-18-10-12-20(13-11-18)25-24(19-8-6-5-7-9-19)30-22-15-14-21(26(32)34-4)16-23(22)31-25/h5-16H,17H2,1-4H3,(H,29,33).
What are the key properties of methyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-phenylquinoxaline-6-carboxylate?
methyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-phenylquinoxaline-6-carboxylate has a molecular weight of 469.54 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-phenylquinoxaline-6-carboxylate is sourced from PubChem (CID 118453997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).