(3E,5E)-5-[3-(4-cyclopenta-1,4-dien-1-yl-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine

C33H37N7 — CID 145247074

About (3E,5E)-5-[3-(4-cyclopenta-1,4-dien-1-yl-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine

(3E,5E)-5-[3-(4-cyclopenta-1,4-dien-1-yl-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine (PubChem CID 145247074) has the molecular formula C33H37N7 and a molecular weight of 531.71 g/mol. Its IUPAC name is (3E,5E)-5-[3-(4-cyclopenta-1,4-dien-1-yl-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine.

Molecular Properties

• Compound Name: (3E,5E)-5-[3-(4-cyclopenta-1,4-dien-1-yl-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine
• PubChem CID: 145247074
• Molecular Formula: C33H37N7
• Molecular Weight: 531.71 g/mol
• Exact Mass: 531.31
• IUPAC Name: (3E,5E)-5-[3-(4-cyclopenta-1,4-dien-1-yl-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine
• SMILES: C=C/C(=C\C(=C/C)c1cnc2n[nH]c(-c3cc4c([nH]3)CNC=C4C3=CCC=C3)c2c1)NC(=C)CC1CCNCC1
• InChI: InChI=1S/C33H37N7/c1-4-23(15-26(5-2)37-21(3)14-22-10-12-34-13-11-22)25-16-28-32(39-40-33(28)36-18-25)30-17-27-29(24-8-6-7-9-24)19-35-20-31(27)38-30/h4-6,8-9,15-19,22,34-35,37-38H,2-3,7,10-14,20H2,1H3,(H,36,39,40)/b23-4+,26-15+
• InChIKey: NTMLGRNHSMLEMD-FKLDMRONSA-N
• XLogP: 6.25
• TPSA: 93.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.71
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	5
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 (3E,5E)-5-[3-(4-cyclopenta-1,4-dien-1-yl-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine?

The IUPAC name of (3E,5E)-5-[3-(4-cyclopenta-1,4-dien-1-yl-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine (CID 145247074) is (3E,5E)-5-[3-(4-cyclopenta-1,4-dien-1-yl-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine.

What is the SMILES notation for (3E,5E)-5-[3-(4-cyclopenta-1,4-dien-1-yl-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine?

The canonical SMILES for (3E,5E)-5-[3-(4-cyclopenta-1,4-dien-1-yl-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine is C=C/C(=C\C(=C/C)c1cnc2n[nH]c(-c3cc4c([nH]3)CNC=C4C3=CCC=C3)c2c1)NC(=C)CC1CCNCC1.

What is the InChIKey of (3E,5E)-5-[3-(4-cyclopenta-1,4-dien-1-yl-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine?

The InChIKey is NTMLGRNHSMLEMD-FKLDMRONSA-N. The full InChI is InChI=1S/C33H37N7/c1-4-23(15-26(5-2)37-21(3)14-22-10-12-34-13-11-22)25-16-28-32(39-40-33(28)36-18-25)30-17-27-29(24-8-6-7-9-24)19-35-20-31(27)38-30/h4-6,8-9,15-19,22,34-35,37-38H,2-3,7,10-14,20H2,1H3,(H,36,39,40)/b23-4+,26-15+.

What are the key properties of (3E,5E)-5-[3-(4-cyclopenta-1,4-dien-1-yl-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine?

(3E,5E)-5-[3-(4-cyclopenta-1,4-dien-1-yl-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine has a molecular weight of 531.71 g/mol, XLogP of 6.25, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-5-[3-(4-cyclopenta-1,4-dien-1-yl-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145247074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).