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

C30H30N8 — CID 145037329

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

2-[5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-7-pyridin-3-yl-3H-imidazo[4,5-c]pyridine (PubChem CID 145037329) has the molecular formula C30H30N8 and a molecular weight of 502.63 g/mol. Its IUPAC name is 2-[5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-7-pyridin-3-yl-3H-imidazo[4,5-c]pyridine.

Molecular Properties

• Compound Name: 2-[5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-7-pyridin-3-yl-3H-imidazo[4,5-c]pyridine
• PubChem CID: 145037329
• Molecular Formula: C30H30N8
• Molecular Weight: 502.63 g/mol
• Exact Mass: 502.26
• IUPAC Name: 2-[5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-7-pyridin-3-yl-3H-imidazo[4,5-c]pyridine
• SMILES: C=C/C(=C\C(=C/C)c1cc2c(-c3nc4c(-c5cccnc5)cncc4[nH]3)n[nH]c2cn1)CN1CCCCC1
• InChI: InChI=1S/C30H30N8/c1-3-20(19-38-11-6-5-7-12-38)13-21(4-2)25-14-23-26(18-33-25)36-37-29(23)30-34-27-17-32-16-24(28(27)35-30)22-9-8-10-31-15-22/h3-4,8-10,13-18H,1,5-7,11-12,19H2,2H3,(H,34,35)(H,36,37)/b20-13+,21-4+
• InChIKey: XSNBLQAMVPLEBE-MOWSEWNQSA-N
• XLogP: 5.96
• TPSA: 99.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.63
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-pyrazolo[3,4-c]pyridin-3-yl]-7-pyridin-3-yl-3H-imidazo[4,5-c]pyridine?

The IUPAC name of 2-[5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-7-pyridin-3-yl-3H-imidazo[4,5-c]pyridine (CID 145037329) is 2-[5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-7-pyridin-3-yl-3H-imidazo[4,5-c]pyridine.

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

The canonical SMILES for 2-[5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-7-pyridin-3-yl-3H-imidazo[4,5-c]pyridine is C=C/C(=C\C(=C/C)c1cc2c(-c3nc4c(-c5cccnc5)cncc4[nH]3)n[nH]c2cn1)CN1CCCCC1.

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

The InChIKey is XSNBLQAMVPLEBE-MOWSEWNQSA-N. The full InChI is InChI=1S/C30H30N8/c1-3-20(19-38-11-6-5-7-12-38)13-21(4-2)25-14-23-26(18-33-25)36-37-29(23)30-34-27-17-32-16-24(28(27)35-30)22-9-8-10-31-15-22/h3-4,8-10,13-18H,1,5-7,11-12,19H2,2H3,(H,34,35)(H,36,37)/b20-13+,21-4+.

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

2-[5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-7-pyridin-3-yl-3H-imidazo[4,5-c]pyridine has a molecular weight of 502.63 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-pyrazolo[3,4-c]pyridin-3-yl]-7-pyridin-3-yl-3H-imidazo[4,5-c]pyridine is sourced from PubChem (CID 145037329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).