6-[6-amino-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]imidazo[1,2-a]pyridin-2-yl]-4H-1,4-benzoxazin-3-one

C26H31N5O2 — CID 110311797

About 6-[6-amino-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]imidazo[1,2-a]pyridin-2-yl]-4H-1,4-benzoxazin-3-one

6-[6-amino-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]imidazo[1,2-a]pyridin-2-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 110311797) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 6-[6-amino-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]imidazo[1,2-a]pyridin-2-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[6-amino-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]imidazo[1,2-a]pyridin-2-yl]-4H-1,4-benzoxazin-3-one
• PubChem CID: 110311797
• Molecular Formula: C26H31N5O2
• Molecular Weight: 445.57 g/mol
• Exact Mass: 445.25
• IUPAC Name: 6-[6-amino-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]imidazo[1,2-a]pyridin-2-yl]-4H-1,4-benzoxazin-3-one
• SMILES: CC1(C)CC2CC(C)(CN2Cc2c(-c3ccc4c(c3)NC(=O)CO4)nc3ccc(N)cn23)C1
• InChI: InChI=1S/C26H31N5O2/c1-25(2)9-18-10-26(3,14-25)15-30(18)12-20-24(29-22-7-5-17(27)11-31(20)22)16-4-6-21-19(8-16)28-23(32)13-33-21/h4-8,11,18H,9-10,12-15,27H2,1-3H3,(H,28,32)
• InChIKey: KHVXAJCEWHVXHF-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 84.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.57
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[6-amino-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]imidazo[1,2-a]pyridin-2-yl]-4H-1,4-benzoxazin-3-one?

The IUPAC name of 6-[6-amino-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]imidazo[1,2-a]pyridin-2-yl]-4H-1,4-benzoxazin-3-one (CID 110311797) is 6-[6-amino-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]imidazo[1,2-a]pyridin-2-yl]-4H-1,4-benzoxazin-3-one.

What is the SMILES notation for 6-[6-amino-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]imidazo[1,2-a]pyridin-2-yl]-4H-1,4-benzoxazin-3-one?

The canonical SMILES for 6-[6-amino-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]imidazo[1,2-a]pyridin-2-yl]-4H-1,4-benzoxazin-3-one is CC1(C)CC2CC(C)(CN2Cc2c(-c3ccc4c(c3)NC(=O)CO4)nc3ccc(N)cn23)C1.

What is the InChIKey of 6-[6-amino-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]imidazo[1,2-a]pyridin-2-yl]-4H-1,4-benzoxazin-3-one?

The InChIKey is KHVXAJCEWHVXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-25(2)9-18-10-26(3,14-25)15-30(18)12-20-24(29-22-7-5-17(27)11-31(20)22)16-4-6-21-19(8-16)28-23(32)13-33-21/h4-8,11,18H,9-10,12-15,27H2,1-3H3,(H,28,32).

What are the key properties of 6-[6-amino-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]imidazo[1,2-a]pyridin-2-yl]-4H-1,4-benzoxazin-3-one?

6-[6-amino-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]imidazo[1,2-a]pyridin-2-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 445.57 g/mol, XLogP of 4.32, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-amino-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]imidazo[1,2-a]pyridin-2-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 110311797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).