1-(2,2-dimethylpropyl)-3-methyl-5-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperidin-3-yl]imidazo[4,5-b]pyridin-2-one

C26H35N5O4S — CID 71116918

About 1-(2,2-dimethylpropyl)-3-methyl-5-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperidin-3-yl]imidazo[4,5-b]pyridin-2-one

1-(2,2-dimethylpropyl)-3-methyl-5-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperidin-3-yl]imidazo[4,5-b]pyridin-2-one (PubChem CID 71116918) has the molecular formula C26H35N5O4S and a molecular weight of 513.66 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-3-methyl-5-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperidin-3-yl]imidazo[4,5-b]pyridin-2-one.

Molecular Properties

• Compound Name: 1-(2,2-dimethylpropyl)-3-methyl-5-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperidin-3-yl]imidazo[4,5-b]pyridin-2-one
• PubChem CID: 71116918
• Molecular Formula: C26H35N5O4S
• Molecular Weight: 513.66 g/mol
• Exact Mass: 513.24
• IUPAC Name: 1-(2,2-dimethylpropyl)-3-methyl-5-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperidin-3-yl]imidazo[4,5-b]pyridin-2-one
• SMILES: CN1CCOc2cc(S(=O)(=O)N3CCCC(c4ccc5c(n4)n(C)c(=O)n5CC(C)(C)C)C3)ccc21
• InChI: InChI=1S/C26H35N5O4S/c1-26(2,3)17-31-22-11-9-20(27-24(22)29(5)25(31)32)18-7-6-12-30(16-18)36(33,34)19-8-10-21-23(15-19)35-14-13-28(21)4/h8-11,15,18H,6-7,12-14,16-17H2,1-5H3
• InChIKey: CRJWVRSMIZCOEH-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 89.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.66
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-3-methyl-5-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperidin-3-yl]imidazo[4,5-b]pyridin-2-one?

The IUPAC name of 1-(2,2-dimethylpropyl)-3-methyl-5-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperidin-3-yl]imidazo[4,5-b]pyridin-2-one (CID 71116918) is 1-(2,2-dimethylpropyl)-3-methyl-5-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperidin-3-yl]imidazo[4,5-b]pyridin-2-one.

What is the SMILES notation for 1-(2,2-dimethylpropyl)-3-methyl-5-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperidin-3-yl]imidazo[4,5-b]pyridin-2-one?

The canonical SMILES for 1-(2,2-dimethylpropyl)-3-methyl-5-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperidin-3-yl]imidazo[4,5-b]pyridin-2-one is CN1CCOc2cc(S(=O)(=O)N3CCCC(c4ccc5c(n4)n(C)c(=O)n5CC(C)(C)C)C3)ccc21.

What is the InChIKey of 1-(2,2-dimethylpropyl)-3-methyl-5-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperidin-3-yl]imidazo[4,5-b]pyridin-2-one?

The InChIKey is CRJWVRSMIZCOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O4S/c1-26(2,3)17-31-22-11-9-20(27-24(22)29(5)25(31)32)18-7-6-12-30(16-18)36(33,34)19-8-10-21-23(15-19)35-14-13-28(21)4/h8-11,15,18H,6-7,12-14,16-17H2,1-5H3.

What are the key properties of 1-(2,2-dimethylpropyl)-3-methyl-5-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperidin-3-yl]imidazo[4,5-b]pyridin-2-one?

1-(2,2-dimethylpropyl)-3-methyl-5-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperidin-3-yl]imidazo[4,5-b]pyridin-2-one has a molecular weight of 513.66 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-dimethylpropyl)-3-methyl-5-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperidin-3-yl]imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 71116918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).