tert-butyl (1R,4R)-5-(6-oxo-5H-benzo[h][1,5]naphthyridin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C22H24N4O3 — CID 10938033

IUPACtert-butyl (1R,4R)-5-(6-oxo-5H-benzo[h][1,5]naphthyridin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1CN2c1ccc2[nH]c(=O)c3ccccc3c2n1
InChIInChI=1S/C22H24N4O3/c1-22(2,3)29-21(28)26-12-13-10-14(26)11-25(13)18-9-8-17-19(24-18)15-6-4-5-7-16(15)20(27)23-17/h4-9,13-14H,10-12H2,1-3H3,(H,23,27)/t13-,14-/m1/s1
InChIKeySPOXGLLCBWABKW-ZIAGYGMSSA-N
MW392.46 g/mol
LogP3.27
Rot. Bonds1

About tert-butyl (1R,4R)-5-(6-oxo-5H-benzo[h][1,5]naphthyridin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,4R)-5-(6-oxo-5H-benzo[h][1,5]naphthyridin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 10938033) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is tert-butyl (1R,4R)-5-(6-oxo-5H-benzo[h][1,5]naphthyridin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4R)-5-(6-oxo-5H-benzo[h][1,5]naphthyridin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID10938033
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Nametert-butyl (1R,4R)-5-(6-oxo-5H-benzo[h][1,5]naphthyridin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1CN2c1ccc2[nH]c(=O)c3ccccc3c2n1
InChIInChI=1S/C22H24N4O3/c1-22(2,3)29-21(28)26-12-13-10-14(26)11-25(13)18-9-8-17-19(24-18)15-6-4-5-7-16(15)20(27)23-17/h4-9,13-14H,10-12H2,1-3H3,(H,23,27)/t13-,14-/m1/s1
InChIKeySPOXGLLCBWABKW-ZIAGYGMSSA-N
XLogP3.27
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4R)-5-(6-oxo-5H-benzo[h][1,5]naphthyridin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,4R)-5-(6-oxo-5H-benzo[h][1,5]naphthyridin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 10938033) is tert-butyl (1R,4R)-5-(6-oxo-5H-benzo[h][1,5]naphthyridin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,4R)-5-(6-oxo-5H-benzo[h][1,5]naphthyridin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,4R)-5-(6-oxo-5H-benzo[h][1,5]naphthyridin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1CN2c1ccc2[nH]c(=O)c3ccccc3c2n1.
What is the InChIKey of tert-butyl (1R,4R)-5-(6-oxo-5H-benzo[h][1,5]naphthyridin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is SPOXGLLCBWABKW-ZIAGYGMSSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-22(2,3)29-21(28)26-12-13-10-14(26)11-25(13)18-9-8-17-19(24-18)15-6-4-5-7-16(15)20(27)23-17/h4-9,13-14H,10-12H2,1-3H3,(H,23,27)/t13-,14-/m1/s1.
What are the key properties of tert-butyl (1R,4R)-5-(6-oxo-5H-benzo[h][1,5]naphthyridin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R,4R)-5-(6-oxo-5H-benzo[h][1,5]naphthyridin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 392.46 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4R)-5-(6-oxo-5H-benzo[h][1,5]naphthyridin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 10938033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).