3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-5-[(2E,4Z)-5-ethenyl-8-pyrrolidin-1-ylocta-2,4-dien-3-yl]-1H-pyrazolo[4,3-b]pyridine

C32H34N6 — CID 137088372

About 3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-5-[(2E,4Z)-5-ethenyl-8-pyrrolidin-1-ylocta-2,4-dien-3-yl]-1H-pyrazolo[4,3-b]pyridine

3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-5-[(2E,4Z)-5-ethenyl-8-pyrrolidin-1-ylocta-2,4-dien-3-yl]-1H-pyrazolo[4,3-b]pyridine (PubChem CID 137088372) has the molecular formula C32H34N6 and a molecular weight of 502.67 g/mol. Its IUPAC name is 3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-5-[(2E,4Z)-5-ethenyl-8-pyrrolidin-1-ylocta-2,4-dien-3-yl]-1H-pyrazolo[4,3-b]pyridine.

Molecular Properties

• Compound Name: 3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-5-[(2E,4Z)-5-ethenyl-8-pyrrolidin-1-ylocta-2,4-dien-3-yl]-1H-pyrazolo[4,3-b]pyridine
• PubChem CID: 137088372
• Molecular Formula: C32H34N6
• Molecular Weight: 502.67 g/mol
• Exact Mass: 502.28
• IUPAC Name: 3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-5-[(2E,4Z)-5-ethenyl-8-pyrrolidin-1-ylocta-2,4-dien-3-yl]-1H-pyrazolo[4,3-b]pyridine
• SMILES: C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(C5=CCC=C5)nccc4[nH]3)c2n1)CCCN1CCCC1
• InChI: InChI=1S/C32H34N6/c1-3-22(10-9-19-38-17-7-8-18-38)20-23(4-2)26-13-14-28-31(35-26)32(37-36-28)29-21-25-27(34-29)15-16-33-30(25)24-11-5-6-12-24/h3-5,11-16,20-21,34H,1,6-10,17-19H2,2H3,(H,36,37)/b22-20+,23-4+
• InChIKey: JXLAPKZATOHHHS-QNAMJVBISA-N
• XLogP: 7.24
• TPSA: 73.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.67
LogP ≤ 5	7.24
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 3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-5-[(2E,4Z)-5-ethenyl-8-pyrrolidin-1-ylocta-2,4-dien-3-yl]-1H-pyrazolo[4,3-b]pyridine?

The IUPAC name of 3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-5-[(2E,4Z)-5-ethenyl-8-pyrrolidin-1-ylocta-2,4-dien-3-yl]-1H-pyrazolo[4,3-b]pyridine (CID 137088372) is 3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-5-[(2E,4Z)-5-ethenyl-8-pyrrolidin-1-ylocta-2,4-dien-3-yl]-1H-pyrazolo[4,3-b]pyridine.

What is the SMILES notation for 3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-5-[(2E,4Z)-5-ethenyl-8-pyrrolidin-1-ylocta-2,4-dien-3-yl]-1H-pyrazolo[4,3-b]pyridine?

The canonical SMILES for 3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-5-[(2E,4Z)-5-ethenyl-8-pyrrolidin-1-ylocta-2,4-dien-3-yl]-1H-pyrazolo[4,3-b]pyridine is C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(C5=CCC=C5)nccc4[nH]3)c2n1)CCCN1CCCC1.

What is the InChIKey of 3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-5-[(2E,4Z)-5-ethenyl-8-pyrrolidin-1-ylocta-2,4-dien-3-yl]-1H-pyrazolo[4,3-b]pyridine?

The InChIKey is JXLAPKZATOHHHS-QNAMJVBISA-N. The full InChI is InChI=1S/C32H34N6/c1-3-22(10-9-19-38-17-7-8-18-38)20-23(4-2)26-13-14-28-31(35-26)32(37-36-28)29-21-25-27(34-29)15-16-33-30(25)24-11-5-6-12-24/h3-5,11-16,20-21,34H,1,6-10,17-19H2,2H3,(H,36,37)/b22-20+,23-4+.

What are the key properties of 3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-5-[(2E,4Z)-5-ethenyl-8-pyrrolidin-1-ylocta-2,4-dien-3-yl]-1H-pyrazolo[4,3-b]pyridine?

3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-5-[(2E,4Z)-5-ethenyl-8-pyrrolidin-1-ylocta-2,4-dien-3-yl]-1H-pyrazolo[4,3-b]pyridine has a molecular weight of 502.67 g/mol, XLogP of 7.24, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-5-[(2E,4Z)-5-ethenyl-8-pyrrolidin-1-ylocta-2,4-dien-3-yl]-1H-pyrazolo[4,3-b]pyridine is sourced from PubChem (CID 137088372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).