tert-butyl 3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C25H33N3O4 — CID 18919588

About tert-butyl 3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 18919588) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is tert-butyl 3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 18919588
• Molecular Formula: C25H33N3O4
• Molecular Weight: 439.56 g/mol
• Exact Mass: 439.25
• IUPAC Name: tert-butyl 3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3C(=O)OC(C)(C)C)cc2ccccc21
• InChI: InChI=1S/C25H33N3O4/c1-15(2)27-21-9-7-6-8-16(21)12-20(23(27)30)22(29)26-17-13-18-10-11-19(14-17)28(18)24(31)32-25(3,4)5/h6-9,12,15,17-19H,10-11,13-14H2,1-5H3,(H,26,29)
• InChIKey: HOQVMCSAWXRMEI-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.56
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 18919588) is tert-butyl 3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3C(=O)OC(C)(C)C)cc2ccccc21.

What is the InChIKey of tert-butyl 3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is HOQVMCSAWXRMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-15(2)27-21-9-7-6-8-16(21)12-20(23(27)30)22(29)26-17-13-18-10-11-19(14-17)28(18)24(31)32-25(3,4)5/h6-9,12,15,17-19H,10-11,13-14H2,1-5H3,(H,26,29).

What are the key properties of tert-butyl 3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 439.56 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 18919588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).