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

C31H31N7 — CID 145254508

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

5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-3-(4-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine (PubChem CID 145254508) has the molecular formula C31H31N7 and a molecular weight of 501.64 g/mol. Its IUPAC name is 5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-3-(4-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine.

Molecular Properties

• Compound Name: 5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-3-(4-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine
• PubChem CID: 145254508
• Molecular Formula: C31H31N7
• Molecular Weight: 501.64 g/mol
• Exact Mass: 501.26
• IUPAC Name: 5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-3-(4-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine
• SMILES: C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5cccnc5)cncc4[nH]3)c2n1)CN1CCCCC1
• InChI: InChI=1S/C31H31N7/c1-3-21(20-38-13-6-5-7-14-38)15-22(4-2)26-10-11-27-30(35-26)31(37-36-27)28-16-24-25(18-33-19-29(24)34-28)23-9-8-12-32-17-23/h3-4,8-12,15-19,34H,1,5-7,13-14,20H2,2H3,(H,36,37)/b21-15+,22-4+
• InChIKey: KNVSZBBOQVQSIX-ZVYVJXLMSA-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 5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-3-(4-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine?

The IUPAC name of 5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-3-(4-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine (CID 145254508) is 5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-3-(4-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine.

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

The canonical SMILES for 5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-3-(4-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine is C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5cccnc5)cncc4[nH]3)c2n1)CN1CCCCC1.

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

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

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

5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-3-(4-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-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 5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-3-(4-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine is sourced from PubChem (CID 145254508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).