tert-butyl (1S,4S)-5-(4-oxo-3H-pyrido[3,2-d]pyrimidin-6-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C17H21N5O3 — CID 166539290

About tert-butyl (1S,4S)-5-(4-oxo-3H-pyrido[3,2-d]pyrimidin-6-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-(4-oxo-3H-pyrido[3,2-d]pyrimidin-6-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 166539290) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-(4-oxo-3H-pyrido[3,2-d]pyrimidin-6-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,4S)-5-(4-oxo-3H-pyrido[3,2-d]pyrimidin-6-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 166539290
• Molecular Formula: C17H21N5O3
• Molecular Weight: 343.39 g/mol
• Exact Mass: 343.16
• IUPAC Name: tert-butyl (1S,4S)-5-(4-oxo-3H-pyrido[3,2-d]pyrimidin-6-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1ccc2nc[nH]c(=O)c2n1
• InChI: InChI=1S/C17H21N5O3/c1-17(2,3)25-16(24)22-8-10-6-11(22)7-21(10)13-5-4-12-14(20-13)15(23)19-9-18-12/h4-5,9-11H,6-8H2,1-3H3,(H,18,19,23)/t10-,11-/m0/s1
• InChIKey: STBKSYRDFWYJEB-QWRGUYRKSA-N
• XLogP: 1.52
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	343.39
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-(4-oxo-3H-pyrido[3,2-d]pyrimidin-6-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1S,4S)-5-(4-oxo-3H-pyrido[3,2-d]pyrimidin-6-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 166539290) is tert-butyl (1S,4S)-5-(4-oxo-3H-pyrido[3,2-d]pyrimidin-6-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1S,4S)-5-(4-oxo-3H-pyrido[3,2-d]pyrimidin-6-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1S,4S)-5-(4-oxo-3H-pyrido[3,2-d]pyrimidin-6-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1ccc2nc[nH]c(=O)c2n1.

What is the InChIKey of tert-butyl (1S,4S)-5-(4-oxo-3H-pyrido[3,2-d]pyrimidin-6-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is STBKSYRDFWYJEB-QWRGUYRKSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-17(2,3)25-16(24)22-8-10-6-11(22)7-21(10)13-5-4-12-14(20-13)15(23)19-9-18-12/h4-5,9-11H,6-8H2,1-3H3,(H,18,19,23)/t10-,11-/m0/s1.

What are the key properties of tert-butyl (1S,4S)-5-(4-oxo-3H-pyrido[3,2-d]pyrimidin-6-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1S,4S)-5-(4-oxo-3H-pyrido[3,2-d]pyrimidin-6-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 343.39 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,4S)-5-(4-oxo-3H-pyrido[3,2-d]pyrimidin-6-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 166539290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).