1-cyclopropyl-3-[[3-(3-methylbutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[4,5-b]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one

C27H35BN6O3 — CID 67991772

About 1-cyclopropyl-3-[[3-(3-methylbutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[4,5-b]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one

1-cyclopropyl-3-[[3-(3-methylbutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[4,5-b]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one (PubChem CID 67991772) has the molecular formula C27H35BN6O3 and a molecular weight of 502.43 g/mol. Its IUPAC name is 1-cyclopropyl-3-[[3-(3-methylbutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[4,5-b]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one.

Molecular Properties

• Compound Name: 1-cyclopropyl-3-[[3-(3-methylbutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[4,5-b]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
• PubChem CID: 67991772
• Molecular Formula: C27H35BN6O3
• Molecular Weight: 502.43 g/mol
• Exact Mass: 502.29
• IUPAC Name: 1-cyclopropyl-3-[[3-(3-methylbutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[4,5-b]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
• SMILES: CC(C)CCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2cc(B3OC(C)(C)C(C)(C)O3)cnc21
• InChI: InChI=1S/C27H35BN6O3/c1-17(2)10-12-32-23(16-33-22-15-29-11-9-21(22)34(25(33)35)19-7-8-19)31-20-13-18(14-30-24(20)32)28-36-26(3,4)27(5,6)37-28/h9,11,13-15,17,19H,7-8,10,12,16H2,1-6H3
• InChIKey: UMZIQLXCTAZJGB-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 88.99 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.43
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[[3-(3-methylbutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[4,5-b]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one?

The IUPAC name of 1-cyclopropyl-3-[[3-(3-methylbutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[4,5-b]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one (CID 67991772) is 1-cyclopropyl-3-[[3-(3-methylbutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[4,5-b]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one.

What is the SMILES notation for 1-cyclopropyl-3-[[3-(3-methylbutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[4,5-b]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one?

The canonical SMILES for 1-cyclopropyl-3-[[3-(3-methylbutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[4,5-b]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one is CC(C)CCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2cc(B3OC(C)(C)C(C)(C)O3)cnc21.

What is the InChIKey of 1-cyclopropyl-3-[[3-(3-methylbutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[4,5-b]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one?

The InChIKey is UMZIQLXCTAZJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35BN6O3/c1-17(2)10-12-32-23(16-33-22-15-29-11-9-21(22)34(25(33)35)19-7-8-19)31-20-13-18(14-30-24(20)32)28-36-26(3,4)27(5,6)37-28/h9,11,13-15,17,19H,7-8,10,12,16H2,1-6H3.

What are the key properties of 1-cyclopropyl-3-[[3-(3-methylbutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[4,5-b]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one?

1-cyclopropyl-3-[[3-(3-methylbutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[4,5-b]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one has a molecular weight of 502.43 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-3-[[3-(3-methylbutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[4,5-b]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 67991772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).