tert-butyl N-[1-[4-[1-(cyanomethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]-3-hydroxycyclobutyl]carbamate

C30H30N4O5 — CID 123598205

IUPACtert-butyl N-[1-[4-[1-(cyanomethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]-3-hydroxycyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3nc4c(cc3-c3ccccc3)N(CC#N)C(=O)CO4)cc2)CC(O)C1
InChIInChI=1S/C30H30N4O5/c1-29(2,3)39-28(37)33-30(16-22(35)17-30)21-11-9-20(10-12-21)26-23(19-7-5-4-6-8-19)15-24-27(32-26)38-18-25(36)34(24)14-13-31/h4-12,15,22,35H,14,16-18H2,1-3H3,(H,33,37)
InChIKeyMGOJNABXMXTJJD-UHFFFAOYSA-N
MW526.59 g/mol
LogP4.54
Rot. Bonds5

About tert-butyl N-[1-[4-[1-(cyanomethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]-3-hydroxycyclobutyl]carbamate

tert-butyl N-[1-[4-[1-(cyanomethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]-3-hydroxycyclobutyl]carbamate (PubChem CID 123598205) has the molecular formula C30H30N4O5 and a molecular weight of 526.59 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[1-(cyanomethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]-3-hydroxycyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[1-(cyanomethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]-3-hydroxycyclobutyl]carbamate
PubChem CID123598205
Molecular FormulaC30H30N4O5
Molecular Weight526.59 g/mol
Exact Mass526.22
IUPAC Nametert-butyl N-[1-[4-[1-(cyanomethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]-3-hydroxycyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3nc4c(cc3-c3ccccc3)N(CC#N)C(=O)CO4)cc2)CC(O)C1
InChIInChI=1S/C30H30N4O5/c1-29(2,3)39-28(37)33-30(16-22(35)17-30)21-11-9-20(10-12-21)26-23(19-7-5-4-6-8-19)15-24-27(32-26)38-18-25(36)34(24)14-13-31/h4-12,15,22,35H,14,16-18H2,1-3H3,(H,33,37)
InChIKeyMGOJNABXMXTJJD-UHFFFAOYSA-N
XLogP4.54
TPSA124.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[1-(cyanomethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]-3-hydroxycyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[1-(cyanomethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]-3-hydroxycyclobutyl]carbamate (CID 123598205) is tert-butyl N-[1-[4-[1-(cyanomethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]-3-hydroxycyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[1-(cyanomethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]-3-hydroxycyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[1-(cyanomethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]-3-hydroxycyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(-c3nc4c(cc3-c3ccccc3)N(CC#N)C(=O)CO4)cc2)CC(O)C1.
What is the InChIKey of tert-butyl N-[1-[4-[1-(cyanomethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]-3-hydroxycyclobutyl]carbamate?
The InChIKey is MGOJNABXMXTJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O5/c1-29(2,3)39-28(37)33-30(16-22(35)17-30)21-11-9-20(10-12-21)26-23(19-7-5-4-6-8-19)15-24-27(32-26)38-18-25(36)34(24)14-13-31/h4-12,15,22,35H,14,16-18H2,1-3H3,(H,33,37).
What are the key properties of tert-butyl N-[1-[4-[1-(cyanomethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]-3-hydroxycyclobutyl]carbamate?
tert-butyl N-[1-[4-[1-(cyanomethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]-3-hydroxycyclobutyl]carbamate has a molecular weight of 526.59 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[1-(cyanomethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]-3-hydroxycyclobutyl]carbamate is sourced from PubChem (CID 123598205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).