N-[3-[[2-(2-bicyclo[2.2.1]heptanylamino)-4-hydroxy-1H-imidazol-5-yl]methylidene]pyrrolo[2,3-b]pyridin-5-yl]-4-(4-methylpiperazin-1-yl)benzamide

C30H34N8O2 — CID 136630155

About N-[3-[[2-(2-bicyclo[2.2.1]heptanylamino)-4-hydroxy-1H-imidazol-5-yl]methylidene]pyrrolo[2,3-b]pyridin-5-yl]-4-(4-methylpiperazin-1-yl)benzamide

N-[3-[[2-(2-bicyclo[2.2.1]heptanylamino)-4-hydroxy-1H-imidazol-5-yl]methylidene]pyrrolo[2,3-b]pyridin-5-yl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 136630155) has the molecular formula C30H34N8O2 and a molecular weight of 538.66 g/mol. Its IUPAC name is N-[3-[[2-(2-bicyclo[2.2.1]heptanylamino)-4-hydroxy-1H-imidazol-5-yl]methylidene]pyrrolo[2,3-b]pyridin-5-yl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[3-[[2-(2-bicyclo[2.2.1]heptanylamino)-4-hydroxy-1H-imidazol-5-yl]methylidene]pyrrolo[2,3-b]pyridin-5-yl]-4-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 136630155
• Molecular Formula: C30H34N8O2
• Molecular Weight: 538.66 g/mol
• Exact Mass: 538.28
• IUPAC Name: N-[3-[[2-(2-bicyclo[2.2.1]heptanylamino)-4-hydroxy-1H-imidazol-5-yl]methylidene]pyrrolo[2,3-b]pyridin-5-yl]-4-(4-methylpiperazin-1-yl)benzamide
• SMILES: CN1CCN(c2ccc(C(=O)Nc3cnc4c(c3)C(=Cc3[nH]c(NC5CC6CCC5C6)nc3O)C=N4)cc2)CC1
• InChI: InChI=1S/C30H34N8O2/c1-37-8-10-38(11-9-37)23-6-4-19(5-7-23)28(39)33-22-15-24-21(16-31-27(24)32-17-22)14-26-29(40)36-30(35-26)34-25-13-18-2-3-20(25)12-18/h4-7,14-18,20,25,40H,2-3,8-13H2,1H3,(H,33,39)(H2,34,35,36)
• InChIKey: CYCILTHOQSVQND-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 121.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.66
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(2-bicyclo[2.2.1]heptanylamino)-4-hydroxy-1H-imidazol-5-yl]methylidene]pyrrolo[2,3-b]pyridin-5-yl]-4-(4-methylpiperazin-1-yl)benzamide?

The IUPAC name of N-[3-[[2-(2-bicyclo[2.2.1]heptanylamino)-4-hydroxy-1H-imidazol-5-yl]methylidene]pyrrolo[2,3-b]pyridin-5-yl]-4-(4-methylpiperazin-1-yl)benzamide (CID 136630155) is N-[3-[[2-(2-bicyclo[2.2.1]heptanylamino)-4-hydroxy-1H-imidazol-5-yl]methylidene]pyrrolo[2,3-b]pyridin-5-yl]-4-(4-methylpiperazin-1-yl)benzamide.

What is the SMILES notation for N-[3-[[2-(2-bicyclo[2.2.1]heptanylamino)-4-hydroxy-1H-imidazol-5-yl]methylidene]pyrrolo[2,3-b]pyridin-5-yl]-4-(4-methylpiperazin-1-yl)benzamide?

The canonical SMILES for N-[3-[[2-(2-bicyclo[2.2.1]heptanylamino)-4-hydroxy-1H-imidazol-5-yl]methylidene]pyrrolo[2,3-b]pyridin-5-yl]-4-(4-methylpiperazin-1-yl)benzamide is CN1CCN(c2ccc(C(=O)Nc3cnc4c(c3)C(=Cc3[nH]c(NC5CC6CCC5C6)nc3O)C=N4)cc2)CC1.

What is the InChIKey of N-[3-[[2-(2-bicyclo[2.2.1]heptanylamino)-4-hydroxy-1H-imidazol-5-yl]methylidene]pyrrolo[2,3-b]pyridin-5-yl]-4-(4-methylpiperazin-1-yl)benzamide?

The InChIKey is CYCILTHOQSVQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O2/c1-37-8-10-38(11-9-37)23-6-4-19(5-7-23)28(39)33-22-15-24-21(16-31-27(24)32-17-22)14-26-29(40)36-30(35-26)34-25-13-18-2-3-20(25)12-18/h4-7,14-18,20,25,40H,2-3,8-13H2,1H3,(H,33,39)(H2,34,35,36).

What are the key properties of N-[3-[[2-(2-bicyclo[2.2.1]heptanylamino)-4-hydroxy-1H-imidazol-5-yl]methylidene]pyrrolo[2,3-b]pyridin-5-yl]-4-(4-methylpiperazin-1-yl)benzamide?

N-[3-[[2-(2-bicyclo[2.2.1]heptanylamino)-4-hydroxy-1H-imidazol-5-yl]methylidene]pyrrolo[2,3-b]pyridin-5-yl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 538.66 g/mol, XLogP of 4.37, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-(2-bicyclo[2.2.1]heptanylamino)-4-hydroxy-1H-imidazol-5-yl]methylidene]pyrrolo[2,3-b]pyridin-5-yl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 136630155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).