(3E,5E)-5-[3-(7-cyclopenta-1,4-dien-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-N,N-dimethylhepta-1,3,5-trien-3-amine

C27H26N6 — CID 145308503

About (3E,5E)-5-[3-(7-cyclopenta-1,4-dien-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-N,N-dimethylhepta-1,3,5-trien-3-amine

(3E,5E)-5-[3-(7-cyclopenta-1,4-dien-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-N,N-dimethylhepta-1,3,5-trien-3-amine (PubChem CID 145308503) has the molecular formula C27H26N6 and a molecular weight of 434.55 g/mol. Its IUPAC name is (3E,5E)-5-[3-(7-cyclopenta-1,4-dien-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-N,N-dimethylhepta-1,3,5-trien-3-amine.

Molecular Properties

• Compound Name: (3E,5E)-5-[3-(7-cyclopenta-1,4-dien-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-N,N-dimethylhepta-1,3,5-trien-3-amine
• PubChem CID: 145308503
• Molecular Formula: C27H26N6
• Molecular Weight: 434.55 g/mol
• Exact Mass: 434.22
• IUPAC Name: (3E,5E)-5-[3-(7-cyclopenta-1,4-dien-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-N,N-dimethylhepta-1,3,5-trien-3-amine
• SMILES: C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3nc4c(C5=CCC=C5)cncc4[nH]3)c2c1)N(C)C
• InChI: InChI=1S/C27H26N6/c1-5-17(13-20(6-2)33(3)4)19-11-12-23-21(14-19)26(32-31-23)27-29-24-16-28-15-22(25(24)30-27)18-9-7-8-10-18/h5-7,9-16H,2,8H2,1,3-4H3,(H,29,30)(H,31,32)/b17-5+,20-13+
• InChIKey: NWIPPJKILPEEBP-AFYIQYPGSA-N
• XLogP: 5.88
• TPSA: 73.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.55
LogP ≤ 5	5.88
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 (3E,5E)-5-[3-(7-cyclopenta-1,4-dien-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-N,N-dimethylhepta-1,3,5-trien-3-amine?

The IUPAC name of (3E,5E)-5-[3-(7-cyclopenta-1,4-dien-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-N,N-dimethylhepta-1,3,5-trien-3-amine (CID 145308503) is (3E,5E)-5-[3-(7-cyclopenta-1,4-dien-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-N,N-dimethylhepta-1,3,5-trien-3-amine.

What is the SMILES notation for (3E,5E)-5-[3-(7-cyclopenta-1,4-dien-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-N,N-dimethylhepta-1,3,5-trien-3-amine?

The canonical SMILES for (3E,5E)-5-[3-(7-cyclopenta-1,4-dien-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-N,N-dimethylhepta-1,3,5-trien-3-amine is C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3nc4c(C5=CCC=C5)cncc4[nH]3)c2c1)N(C)C.

What is the InChIKey of (3E,5E)-5-[3-(7-cyclopenta-1,4-dien-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-N,N-dimethylhepta-1,3,5-trien-3-amine?

The InChIKey is NWIPPJKILPEEBP-AFYIQYPGSA-N. The full InChI is InChI=1S/C27H26N6/c1-5-17(13-20(6-2)33(3)4)19-11-12-23-21(14-19)26(32-31-23)27-29-24-16-28-15-22(25(24)30-27)18-9-7-8-10-18/h5-7,9-16H,2,8H2,1,3-4H3,(H,29,30)(H,31,32)/b17-5+,20-13+.

What are the key properties of (3E,5E)-5-[3-(7-cyclopenta-1,4-dien-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-N,N-dimethylhepta-1,3,5-trien-3-amine?

(3E,5E)-5-[3-(7-cyclopenta-1,4-dien-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-N,N-dimethylhepta-1,3,5-trien-3-amine has a molecular weight of 434.55 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-5-[3-(7-cyclopenta-1,4-dien-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-N,N-dimethylhepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145308503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).