tert-butyl 3-[(12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carbonyl)amino]azetidine-1-carboxylate

C25H24N4O4 — CID 90644351

IUPACtert-butyl 3-[(12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carbonyl)amino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NC(=O)c2cccn3c(=O)c4cc5ccccc5cc4nc23)C1
InChIInChI=1S/C25H24N4O4/c1-25(2,3)33-24(32)28-13-17(14-28)26-22(30)18-9-6-10-29-21(18)27-20-12-16-8-5-4-7-15(16)11-19(20)23(29)31/h4-12,17H,13-14H2,1-3H3,(H,26,30)
InChIKeyNYZGVKORMKPUQU-UHFFFAOYSA-N
MW444.49 g/mol
LogP3.35
Rot. Bonds2

About tert-butyl 3-[(12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carbonyl)amino]azetidine-1-carboxylate

tert-butyl 3-[(12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carbonyl)amino]azetidine-1-carboxylate (PubChem CID 90644351) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is tert-butyl 3-[(12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carbonyl)amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carbonyl)amino]azetidine-1-carboxylate
PubChem CID90644351
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Nametert-butyl 3-[(12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carbonyl)amino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NC(=O)c2cccn3c(=O)c4cc5ccccc5cc4nc23)C1
InChIInChI=1S/C25H24N4O4/c1-25(2,3)33-24(32)28-13-17(14-28)26-22(30)18-9-6-10-29-21(18)27-20-12-16-8-5-4-7-15(16)11-19(20)23(29)31/h4-12,17H,13-14H2,1-3H3,(H,26,30)
InChIKeyNYZGVKORMKPUQU-UHFFFAOYSA-N
XLogP3.35
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carbonyl)amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carbonyl)amino]azetidine-1-carboxylate (CID 90644351) is tert-butyl 3-[(12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carbonyl)amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carbonyl)amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carbonyl)amino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(NC(=O)c2cccn3c(=O)c4cc5ccccc5cc4nc23)C1.
What is the InChIKey of tert-butyl 3-[(12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carbonyl)amino]azetidine-1-carboxylate?
The InChIKey is NYZGVKORMKPUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-25(2,3)33-24(32)28-13-17(14-28)26-22(30)18-9-6-10-29-21(18)27-20-12-16-8-5-4-7-15(16)11-19(20)23(29)31/h4-12,17H,13-14H2,1-3H3,(H,26,30).
What are the key properties of tert-butyl 3-[(12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carbonyl)amino]azetidine-1-carboxylate?
tert-butyl 3-[(12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carbonyl)amino]azetidine-1-carboxylate has a molecular weight of 444.49 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carbonyl)amino]azetidine-1-carboxylate is sourced from PubChem (CID 90644351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).