2-[5-[(2E,4Z)-5-(2-phenylethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-piperidin-1-yl-1H-imidazo[4,5-c]pyridine

C33H34N6 — CID 145034763

About 2-[5-[(2E,4Z)-5-(2-phenylethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-piperidin-1-yl-1H-imidazo[4,5-c]pyridine

2-[5-[(2E,4Z)-5-(2-phenylethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-piperidin-1-yl-1H-imidazo[4,5-c]pyridine (PubChem CID 145034763) has the molecular formula C33H34N6 and a molecular weight of 514.68 g/mol. Its IUPAC name is 2-[5-[(2E,4Z)-5-(2-phenylethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-piperidin-1-yl-1H-imidazo[4,5-c]pyridine.

Molecular Properties

• Compound Name: 2-[5-[(2E,4Z)-5-(2-phenylethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-piperidin-1-yl-1H-imidazo[4,5-c]pyridine
• PubChem CID: 145034763
• Molecular Formula: C33H34N6
• Molecular Weight: 514.68 g/mol
• Exact Mass: 514.28
• IUPAC Name: 2-[5-[(2E,4Z)-5-(2-phenylethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-piperidin-1-yl-1H-imidazo[4,5-c]pyridine
• SMILES: C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3nc4c(N5CCCCC5)nccc4[nH]3)c2c1)CCc1ccccc1
• InChI: InChI=1S/C33H34N6/c1-3-23(13-14-24-11-7-5-8-12-24)21-25(4-2)26-15-16-28-27(22-26)30(38-37-28)32-35-29-17-18-34-33(31(29)36-32)39-19-9-6-10-20-39/h3-5,7-8,11-12,15-18,21-22H,1,6,9-10,13-14,19-20H2,2H3,(H,35,36)(H,37,38)/b23-21+,25-4+
• InChIKey: BDJMPQDVAZFLRG-GFAXBQGOSA-N
• XLogP: 7.64
• TPSA: 73.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.68
LogP ≤ 5	7.64
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 2-[5-[(2E,4Z)-5-(2-phenylethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-piperidin-1-yl-1H-imidazo[4,5-c]pyridine?

The IUPAC name of 2-[5-[(2E,4Z)-5-(2-phenylethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-piperidin-1-yl-1H-imidazo[4,5-c]pyridine (CID 145034763) is 2-[5-[(2E,4Z)-5-(2-phenylethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-piperidin-1-yl-1H-imidazo[4,5-c]pyridine.

What is the SMILES notation for 2-[5-[(2E,4Z)-5-(2-phenylethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-piperidin-1-yl-1H-imidazo[4,5-c]pyridine?

The canonical SMILES for 2-[5-[(2E,4Z)-5-(2-phenylethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-piperidin-1-yl-1H-imidazo[4,5-c]pyridine is C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3nc4c(N5CCCCC5)nccc4[nH]3)c2c1)CCc1ccccc1.

What is the InChIKey of 2-[5-[(2E,4Z)-5-(2-phenylethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-piperidin-1-yl-1H-imidazo[4,5-c]pyridine?

The InChIKey is BDJMPQDVAZFLRG-GFAXBQGOSA-N. The full InChI is InChI=1S/C33H34N6/c1-3-23(13-14-24-11-7-5-8-12-24)21-25(4-2)26-15-16-28-27(22-26)30(38-37-28)32-35-29-17-18-34-33(31(29)36-32)39-19-9-6-10-20-39/h3-5,7-8,11-12,15-18,21-22H,1,6,9-10,13-14,19-20H2,2H3,(H,35,36)(H,37,38)/b23-21+,25-4+.

What are the key properties of 2-[5-[(2E,4Z)-5-(2-phenylethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-piperidin-1-yl-1H-imidazo[4,5-c]pyridine?

2-[5-[(2E,4Z)-5-(2-phenylethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-piperidin-1-yl-1H-imidazo[4,5-c]pyridine has a molecular weight of 514.68 g/mol, XLogP of 7.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(2E,4Z)-5-(2-phenylethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-piperidin-1-yl-1H-imidazo[4,5-c]pyridine is sourced from PubChem (CID 145034763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).