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

C33H36N4O4 — CID 67256145

IUPACtert-butyl-[1-[4-[1-(4-cyanobutyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1(c2ccc(-c3nc4c(cc3-c3ccccc3)N(CCCCC#N)C(=O)CO4)cc2)CCC1
InChIInChI=1S/C33H36N4O4/c1-32(2,3)37(31(39)40)33(17-10-18-33)25-15-13-24(14-16-25)29-26(23-11-6-4-7-12-23)21-27-30(35-29)41-22-28(38)36(27)20-9-5-8-19-34/h4,6-7,11-16,21H,5,8-10,17-18,20,22H2,1-3H3,(H,39,40)
InChIKeyKDITUKQFLZETQZ-UHFFFAOYSA-N
MW552.68 g/mol
LogP6.99
Rot. Bonds8

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

tert-butyl-[1-[4-[1-(4-cyanobutyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid (PubChem CID 67256145) has the molecular formula C33H36N4O4 and a molecular weight of 552.68 g/mol. Its IUPAC name is tert-butyl-[1-[4-[1-(4-cyanobutyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[4-[1-(4-cyanobutyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid
PubChem CID67256145
Molecular FormulaC33H36N4O4
Molecular Weight552.68 g/mol
Exact Mass552.27
IUPAC Nametert-butyl-[1-[4-[1-(4-cyanobutyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1(c2ccc(-c3nc4c(cc3-c3ccccc3)N(CCCCC#N)C(=O)CO4)cc2)CCC1
InChIInChI=1S/C33H36N4O4/c1-32(2,3)37(31(39)40)33(17-10-18-33)25-15-13-24(14-16-25)29-26(23-11-6-4-7-12-23)21-27-30(35-29)41-22-28(38)36(27)20-9-5-8-19-34/h4,6-7,11-16,21H,5,8-10,17-18,20,22H2,1-3H3,(H,39,40)
InChIKeyKDITUKQFLZETQZ-UHFFFAOYSA-N
XLogP6.99
TPSA106.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[1-[4-[1-(4-cyanobutyl)-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-(4-cyanobutyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid (CID 67256145) is tert-butyl-[1-[4-[1-(4-cyanobutyl)-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-(4-cyanobutyl)-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-(4-cyanobutyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid is CC(C)(C)N(C(=O)O)C1(c2ccc(-c3nc4c(cc3-c3ccccc3)N(CCCCC#N)C(=O)CO4)cc2)CCC1.
What is the InChIKey of tert-butyl-[1-[4-[1-(4-cyanobutyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid?
The InChIKey is KDITUKQFLZETQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O4/c1-32(2,3)37(31(39)40)33(17-10-18-33)25-15-13-24(14-16-25)29-26(23-11-6-4-7-12-23)21-27-30(35-29)41-22-28(38)36(27)20-9-5-8-19-34/h4,6-7,11-16,21H,5,8-10,17-18,20,22H2,1-3H3,(H,39,40).
What are the key properties of tert-butyl-[1-[4-[1-(4-cyanobutyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid?
tert-butyl-[1-[4-[1-(4-cyanobutyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid has a molecular weight of 552.68 g/mol, XLogP of 6.99, 8 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-(4-cyanobutyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid is sourced from PubChem (CID 67256145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).