5-[(2E,4Z)-5-(cyclohexylmethyl)hepta-2,4,6-trien-3-yl]-3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridine

C34H37N5 — CID 145251746

About 5-[(2E,4Z)-5-(cyclohexylmethyl)hepta-2,4,6-trien-3-yl]-3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridine

5-[(2E,4Z)-5-(cyclohexylmethyl)hepta-2,4,6-trien-3-yl]-3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridine (PubChem CID 145251746) has the molecular formula C34H37N5 and a molecular weight of 515.71 g/mol. Its IUPAC name is 5-[(2E,4Z)-5-(cyclohexylmethyl)hepta-2,4,6-trien-3-yl]-3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridine.

Molecular Properties

• Compound Name: 5-[(2E,4Z)-5-(cyclohexylmethyl)hepta-2,4,6-trien-3-yl]-3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridine
• PubChem CID: 145251746
• Molecular Formula: C34H37N5
• Molecular Weight: 515.71 g/mol
• Exact Mass: 515.30
• IUPAC Name: 5-[(2E,4Z)-5-(cyclohexylmethyl)hepta-2,4,6-trien-3-yl]-3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridine
• SMILES: C=C/C=C(/c1ccccn1)c1cc(-c2n[nH]c3ccc(C(/C=C(\C=C)CC4CCCCC4)=C/C)nc23)[nH]c1C
• InChI: InChI=1S/C34H37N5/c1-5-13-27(30-16-11-12-19-35-30)28-22-32(36-23(28)4)34-33-31(38-39-34)18-17-29(37-33)26(7-3)21-24(6-2)20-25-14-9-8-10-15-25/h5-7,11-13,16-19,21-22,25,36H,1-2,8-10,14-15,20H2,3-4H3,(H,38,39)/b24-21+,26-7+,27-13+
• InChIKey: WHYBZGLFQFEZAZ-NFWOWPDLSA-N
• XLogP: 8.76
• TPSA: 70.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.71
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2E,4Z)-5-(cyclohexylmethyl)hepta-2,4,6-trien-3-yl]-3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridine?

The IUPAC name of 5-[(2E,4Z)-5-(cyclohexylmethyl)hepta-2,4,6-trien-3-yl]-3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridine (CID 145251746) is 5-[(2E,4Z)-5-(cyclohexylmethyl)hepta-2,4,6-trien-3-yl]-3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridine.

What is the SMILES notation for 5-[(2E,4Z)-5-(cyclohexylmethyl)hepta-2,4,6-trien-3-yl]-3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridine?

The canonical SMILES for 5-[(2E,4Z)-5-(cyclohexylmethyl)hepta-2,4,6-trien-3-yl]-3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridine is C=C/C=C(/c1ccccn1)c1cc(-c2n[nH]c3ccc(C(/C=C(\C=C)CC4CCCCC4)=C/C)nc23)[nH]c1C.

What is the InChIKey of 5-[(2E,4Z)-5-(cyclohexylmethyl)hepta-2,4,6-trien-3-yl]-3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridine?

The InChIKey is WHYBZGLFQFEZAZ-NFWOWPDLSA-N. The full InChI is InChI=1S/C34H37N5/c1-5-13-27(30-16-11-12-19-35-30)28-22-32(36-23(28)4)34-33-31(38-39-34)18-17-29(37-33)26(7-3)21-24(6-2)20-25-14-9-8-10-15-25/h5-7,11-13,16-19,21-22,25,36H,1-2,8-10,14-15,20H2,3-4H3,(H,38,39)/b24-21+,26-7+,27-13+.

What are the key properties of 5-[(2E,4Z)-5-(cyclohexylmethyl)hepta-2,4,6-trien-3-yl]-3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridine?

5-[(2E,4Z)-5-(cyclohexylmethyl)hepta-2,4,6-trien-3-yl]-3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridine has a molecular weight of 515.71 g/mol, XLogP of 8.76, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2E,4Z)-5-(cyclohexylmethyl)hepta-2,4,6-trien-3-yl]-3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridine is sourced from PubChem (CID 145251746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).