2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanamide

C30H36N4O2 — CID 135295067

About 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanamide

2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanamide (PubChem CID 135295067) has the molecular formula C30H36N4O2 and a molecular weight of 484.64 g/mol. Its IUPAC name is 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanamide
• PubChem CID: 135295067
• Molecular Formula: C30H36N4O2
• Molecular Weight: 484.64 g/mol
• Exact Mass: 484.28
• IUPAC Name: 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanamide
• SMILES: Cc1noc(C)c1-c1cnc2c(-c3ccc(C(C)(C)C(N)=O)cc3)cn(CC3(C)CCCCC3)c2c1
• InChI: InChI=1S/C30H36N4O2/c1-19-26(20(2)36-33-19)22-15-25-27(32-16-22)24(17-34(25)18-30(5)13-7-6-8-14-30)21-9-11-23(12-10-21)29(3,4)28(31)35/h9-12,15-17H,6-8,13-14,18H2,1-5H3,(H2,31,35)
• InChIKey: RGKCPMRZIVAFQC-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 86.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.64
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanamide?

The IUPAC name of 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanamide (CID 135295067) is 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanamide.

What is the SMILES notation for 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanamide?

The canonical SMILES for 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanamide is Cc1noc(C)c1-c1cnc2c(-c3ccc(C(C)(C)C(N)=O)cc3)cn(CC3(C)CCCCC3)c2c1.

What is the InChIKey of 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanamide?

The InChIKey is RGKCPMRZIVAFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O2/c1-19-26(20(2)36-33-19)22-15-25-27(32-16-22)24(17-34(25)18-30(5)13-7-6-8-14-30)21-9-11-23(12-10-21)29(3,4)28(31)35/h9-12,15-17H,6-8,13-14,18H2,1-5H3,(H2,31,35).

What are the key properties of 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanamide?

2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanamide has a molecular weight of 484.64 g/mol, XLogP of 6.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 135295067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).