Tert-butyl 7-[2-(2,7-dimethyl-[1,3]oxazolo[5,4-b]pyridin-5-yl)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-4-azaspiro[2.5]octane-4-carboxylate

C₂₈H₃₁N₅O₄ — CID 169178847

About Tert-butyl 7-[2-(2,7-dimethyl-[1,3]oxazolo[5,4-b]pyridin-5-yl)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-4-azaspiro[2.5]octane-4-carboxylate

Tert-butyl 7-[2-(2,7-dimethyl-[1,3]oxazolo[5,4-b]pyridin-5-yl)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-4-azaspiro[2.5]octane-4-carboxylate (PubChem CID 169178847) has the molecular formula C₂₈H₃₁N₅O₄ and a molecular weight of 501.59 g/mol. Its IUPAC name is tert-butyl 7-[2-(2,7-dimethyl-[1,3]oxazolo[5,4-b]pyridin-5-yl)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-4-azaspiro[2.5]octane-4-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 7-[2-(2,7-dimethyl-[1,3]oxazolo[5,4-b]pyridin-5-yl)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-4-azaspiro[2.5]octane-4-carboxylate
• PubChem CID: 169178847
• Molecular Formula: C₂₈H₃₁N₅O₄
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.24
• IUPAC Name: tert-butyl 7-[2-(2,7-dimethyl-[1,3]oxazolo[5,4-b]pyridin-5-yl)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-4-azaspiro[2.5]octane-4-carboxylate
• SMILES: Cc1nc2c(C)cc(-c3cc(=O)n4cc(C5CCN(C(=O)OC(C)(C)C)C6(CC6)C5)ccc4n3)nc2o1
• InChI: InChI=1S/C28H31N5O4/c1-16-12-20(31-25-24(16)29-17(2)36-25)21-13-23(34)32-15-19(6-7-22(32)30-21)18-8-11-33(28(14-18)9-10-28)26(35)37-27(3,4)5/h6-7,12-13,15,18H,8-11,14H2,1-5H3
• InChIKey: JPWWTBWXQHBQAV-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 102.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 7-[2-(2,7-dimethyl-[1,3]oxazolo[5,4-b]pyridin-5-yl)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-4-azaspiro[2.5]octane-4-carboxylate?

The IUPAC name of Tert-butyl 7-[2-(2,7-dimethyl-[1,3]oxazolo[5,4-b]pyridin-5-yl)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-4-azaspiro[2.5]octane-4-carboxylate (CID 169178847) is tert-butyl 7-[2-(2,7-dimethyl-[1,3]oxazolo[5,4-b]pyridin-5-yl)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-4-azaspiro[2.5]octane-4-carboxylate.

What is the SMILES notation for Tert-butyl 7-[2-(2,7-dimethyl-[1,3]oxazolo[5,4-b]pyridin-5-yl)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-4-azaspiro[2.5]octane-4-carboxylate?

The canonical SMILES for Tert-butyl 7-[2-(2,7-dimethyl-[1,3]oxazolo[5,4-b]pyridin-5-yl)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-4-azaspiro[2.5]octane-4-carboxylate is Cc1nc2c(C)cc(-c3cc(=O)n4cc(C5CCN(C(=O)OC(C)(C)C)C6(CC6)C5)ccc4n3)nc2o1.

What is the InChIKey of Tert-butyl 7-[2-(2,7-dimethyl-[1,3]oxazolo[5,4-b]pyridin-5-yl)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-4-azaspiro[2.5]octane-4-carboxylate?

The InChIKey is JPWWTBWXQHBQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4/c1-16-12-20(31-25-24(16)29-17(2)36-25)21-13-23(34)32-15-19(6-7-22(32)30-21)18-8-11-33(28(14-18)9-10-28)26(35)37-27(3,4)5/h6-7,12-13,15,18H,8-11,14H2,1-5H3.

What are the key properties of Tert-butyl 7-[2-(2,7-dimethyl-[1,3]oxazolo[5,4-b]pyridin-5-yl)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-4-azaspiro[2.5]octane-4-carboxylate?

Tert-butyl 7-[2-(2,7-dimethyl-[1,3]oxazolo[5,4-b]pyridin-5-yl)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-4-azaspiro[2.5]octane-4-carboxylate has a molecular weight of 501.59 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 7-[2-(2,7-dimethyl-[1,3]oxazolo[5,4-b]pyridin-5-yl)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-4-azaspiro[2.5]octane-4-carboxylate is sourced from PubChem (CID 169178847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 169178847 — identifiers, structure, computed properties (public domain)

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