5-(3-methyl-6-methylideneocta-2,4-dien-4-yl)-3-[4-(4-propan-2-ylazepan-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine

C32H40N6 — CID 137128779

About 5-(3-methyl-6-methylideneocta-2,4-dien-4-yl)-3-[4-(4-propan-2-ylazepan-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine

5-(3-methyl-6-methylideneocta-2,4-dien-4-yl)-3-[4-(4-propan-2-ylazepan-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine (PubChem CID 137128779) has the molecular formula C32H40N6 and a molecular weight of 508.71 g/mol. Its IUPAC name is 5-(3-methyl-6-methylideneocta-2,4-dien-4-yl)-3-[4-(4-propan-2-ylazepan-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

• Compound Name: 5-(3-methyl-6-methylideneocta-2,4-dien-4-yl)-3-[4-(4-propan-2-ylazepan-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine
• PubChem CID: 137128779
• Molecular Formula: C32H40N6
• Molecular Weight: 508.71 g/mol
• Exact Mass: 508.33
• IUPAC Name: 5-(3-methyl-6-methylideneocta-2,4-dien-4-yl)-3-[4-(4-propan-2-ylazepan-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine
• SMILES: C=C(C=C(C(C)=CC)c1cnc2n[nH]c(-c3nc4c(N5CCCC(C(C)C)CC5)cccc4[nH]3)c2c1)CC
• InChI: InChI=1S/C32H40N6/c1-7-21(5)17-25(22(6)8-2)24-18-26-29(36-37-31(26)33-19-24)32-34-27-12-9-13-28(30(27)35-32)38-15-10-11-23(14-16-38)20(3)4/h8-9,12-13,17-20,23H,5,7,10-11,14-16H2,1-4,6H3,(H,34,35)(H,33,36,37)
• InChIKey: CCHYJAYLCIQSCQ-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 73.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.71
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3-methyl-6-methylideneocta-2,4-dien-4-yl)-3-[4-(4-propan-2-ylazepan-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine?

The IUPAC name of 5-(3-methyl-6-methylideneocta-2,4-dien-4-yl)-3-[4-(4-propan-2-ylazepan-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine (CID 137128779) is 5-(3-methyl-6-methylideneocta-2,4-dien-4-yl)-3-[4-(4-propan-2-ylazepan-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine.

What is the SMILES notation for 5-(3-methyl-6-methylideneocta-2,4-dien-4-yl)-3-[4-(4-propan-2-ylazepan-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine?

The canonical SMILES for 5-(3-methyl-6-methylideneocta-2,4-dien-4-yl)-3-[4-(4-propan-2-ylazepan-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine is C=C(C=C(C(C)=CC)c1cnc2n[nH]c(-c3nc4c(N5CCCC(C(C)C)CC5)cccc4[nH]3)c2c1)CC.

What is the InChIKey of 5-(3-methyl-6-methylideneocta-2,4-dien-4-yl)-3-[4-(4-propan-2-ylazepan-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine?

The InChIKey is CCHYJAYLCIQSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6/c1-7-21(5)17-25(22(6)8-2)24-18-26-29(36-37-31(26)33-19-24)32-34-27-12-9-13-28(30(27)35-32)38-15-10-11-23(14-16-38)20(3)4/h8-9,12-13,17-20,23H,5,7,10-11,14-16H2,1-4,6H3,(H,34,35)(H,33,36,37).

What are the key properties of 5-(3-methyl-6-methylideneocta-2,4-dien-4-yl)-3-[4-(4-propan-2-ylazepan-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine?

5-(3-methyl-6-methylideneocta-2,4-dien-4-yl)-3-[4-(4-propan-2-ylazepan-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 508.71 g/mol, XLogP of 8.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-methyl-6-methylideneocta-2,4-dien-4-yl)-3-[4-(4-propan-2-ylazepan-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 137128779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).