2-[5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-7-pyridin-4-yl-1H-imidazo[4,5-b]pyridine

C31H31N7 — CID 145036151

About 2-[5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-7-pyridin-4-yl-1H-imidazo[4,5-b]pyridine

2-[5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-7-pyridin-4-yl-1H-imidazo[4,5-b]pyridine (PubChem CID 145036151) has the molecular formula C31H31N7 and a molecular weight of 501.64 g/mol. Its IUPAC name is 2-[5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-7-pyridin-4-yl-1H-imidazo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 2-[5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-7-pyridin-4-yl-1H-imidazo[4,5-b]pyridine
• PubChem CID: 145036151
• Molecular Formula: C31H31N7
• Molecular Weight: 501.64 g/mol
• Exact Mass: 501.26
• IUPAC Name: 2-[5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-7-pyridin-4-yl-1H-imidazo[4,5-b]pyridine
• SMILES: C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3nc4nccc(-c5ccncc5)c4[nH]3)c2c1)CN1CCCCC1
• InChI: InChI=1S/C31H31N7/c1-3-21(20-38-16-6-5-7-17-38)18-22(4-2)24-8-9-27-26(19-24)29(37-36-27)31-34-28-25(12-15-33-30(28)35-31)23-10-13-32-14-11-23/h3-4,8-15,18-19H,1,5-7,16-17,20H2,2H3,(H,36,37)(H,33,34,35)/b21-18+,22-4+
• InChIKey: BJNZBWWEAKIHCF-XPRZAYTLSA-N
• XLogP: 6.56
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.64
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-7-pyridin-4-yl-1H-imidazo[4,5-b]pyridine?

The IUPAC name of 2-[5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-7-pyridin-4-yl-1H-imidazo[4,5-b]pyridine (CID 145036151) is 2-[5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-7-pyridin-4-yl-1H-imidazo[4,5-b]pyridine.

What is the SMILES notation for 2-[5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-7-pyridin-4-yl-1H-imidazo[4,5-b]pyridine?

The canonical SMILES for 2-[5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-7-pyridin-4-yl-1H-imidazo[4,5-b]pyridine is C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3nc4nccc(-c5ccncc5)c4[nH]3)c2c1)CN1CCCCC1.

What is the InChIKey of 2-[5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-7-pyridin-4-yl-1H-imidazo[4,5-b]pyridine?

The InChIKey is BJNZBWWEAKIHCF-XPRZAYTLSA-N. The full InChI is InChI=1S/C31H31N7/c1-3-21(20-38-16-6-5-7-17-38)18-22(4-2)24-8-9-27-26(19-24)29(37-36-27)31-34-28-25(12-15-33-30(28)35-31)23-10-13-32-14-11-23/h3-4,8-15,18-19H,1,5-7,16-17,20H2,2H3,(H,36,37)(H,33,34,35)/b21-18+,22-4+.

What are the key properties of 2-[5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-7-pyridin-4-yl-1H-imidazo[4,5-b]pyridine?

2-[5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-7-pyridin-4-yl-1H-imidazo[4,5-b]pyridine has a molecular weight of 501.64 g/mol, XLogP of 6.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-7-pyridin-4-yl-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 145036151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).