tert-butyl-[1-[4-[1-(1-cyanoethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid

C31H32N4O4 — CID 67257136

IUPACtert-butyl-[1-[4-[1-(1-cyanoethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid
SMILESCC(C#N)N1C(=O)COc2nc(-c3ccc(C4(N(C(=O)O)C(C)(C)C)CCC4)cc3)c(-c3ccccc3)cc21
InChIInChI=1S/C31H32N4O4/c1-20(18-32)34-25-17-24(21-9-6-5-7-10-21)27(33-28(25)39-19-26(34)36)22-11-13-23(14-12-22)31(15-8-16-31)35(29(37)38)30(2,3)4/h5-7,9-14,17,20H,8,15-16,19H2,1-4H3,(H,37,38)
InChIKeyVYMNDTDWGIOYEW-UHFFFAOYSA-N
MW524.62 g/mol
LogP6.21
Rot. Bonds5

About tert-butyl-[1-[4-[1-(1-cyanoethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid

tert-butyl-[1-[4-[1-(1-cyanoethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid (PubChem CID 67257136) has the molecular formula C31H32N4O4 and a molecular weight of 524.62 g/mol. Its IUPAC name is tert-butyl-[1-[4-[1-(1-cyanoethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[4-[1-(1-cyanoethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid
PubChem CID67257136
Molecular FormulaC31H32N4O4
Molecular Weight524.62 g/mol
Exact Mass524.24
IUPAC Nametert-butyl-[1-[4-[1-(1-cyanoethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid
SMILESCC(C#N)N1C(=O)COc2nc(-c3ccc(C4(N(C(=O)O)C(C)(C)C)CCC4)cc3)c(-c3ccccc3)cc21
InChIInChI=1S/C31H32N4O4/c1-20(18-32)34-25-17-24(21-9-6-5-7-10-21)27(33-28(25)39-19-26(34)36)22-11-13-23(14-12-22)31(15-8-16-31)35(29(37)38)30(2,3)4/h5-7,9-14,17,20H,8,15-16,19H2,1-4H3,(H,37,38)
InChIKeyVYMNDTDWGIOYEW-UHFFFAOYSA-N
XLogP6.21
TPSA106.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[4-[1-(1-cyanoethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid?
The IUPAC name of tert-butyl-[1-[4-[1-(1-cyanoethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid (CID 67257136) is tert-butyl-[1-[4-[1-(1-cyanoethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[4-[1-(1-cyanoethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[4-[1-(1-cyanoethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid is CC(C#N)N1C(=O)COc2nc(-c3ccc(C4(N(C(=O)O)C(C)(C)C)CCC4)cc3)c(-c3ccccc3)cc21.
What is the InChIKey of tert-butyl-[1-[4-[1-(1-cyanoethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid?
The InChIKey is VYMNDTDWGIOYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O4/c1-20(18-32)34-25-17-24(21-9-6-5-7-10-21)27(33-28(25)39-19-26(34)36)22-11-13-23(14-12-22)31(15-8-16-31)35(29(37)38)30(2,3)4/h5-7,9-14,17,20H,8,15-16,19H2,1-4H3,(H,37,38).
What are the key properties of tert-butyl-[1-[4-[1-(1-cyanoethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid?
tert-butyl-[1-[4-[1-(1-cyanoethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid has a molecular weight of 524.62 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[4-[1-(1-cyanoethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid is sourced from PubChem (CID 67257136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).