(3E,5E)-5-[3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-N,N-dimethylhepta-1,3,5-trien-3-amine

C29H31N5 — CID 145036482

About (3E,5E)-5-[3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-N,N-dimethylhepta-1,3,5-trien-3-amine

(3E,5E)-5-[3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-N,N-dimethylhepta-1,3,5-trien-3-amine (PubChem CID 145036482) has the molecular formula C29H31N5 and a molecular weight of 449.60 g/mol. Its IUPAC name is (3E,5E)-5-[3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-N,N-dimethylhepta-1,3,5-trien-3-amine.

Molecular Properties

• Compound Name: (3E,5E)-5-[3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-N,N-dimethylhepta-1,3,5-trien-3-amine
• PubChem CID: 145036482
• Molecular Formula: C29H31N5
• Molecular Weight: 449.60 g/mol
• Exact Mass: 449.26
• IUPAC Name: (3E,5E)-5-[3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-N,N-dimethylhepta-1,3,5-trien-3-amine
• SMILES: C=C/C=C(/C1=CCC=C1)c1nc(-c2n[nH]c3ccc(C(=C/C)/C=C(\C=C)N(C)C)cc23)[nH]c1C
• InChI: InChI=1S/C29H31N5/c1-7-12-24(21-13-10-11-14-21)27-19(4)30-29(31-27)28-25-18-22(15-16-26(25)32-33-28)20(8-2)17-23(9-3)34(5)6/h7-10,12-18H,1,3,11H2,2,4-6H3,(H,30,31)(H,32,33)/b20-8+,23-17+,24-12-
• InChIKey: AZKOAGBMQNRFND-PDRACSALSA-N
• XLogP: 6.75
• TPSA: 60.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.60
LogP ≤ 5	6.75
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 (3E,5E)-5-[3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-N,N-dimethylhepta-1,3,5-trien-3-amine?

The IUPAC name of (3E,5E)-5-[3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-N,N-dimethylhepta-1,3,5-trien-3-amine (CID 145036482) is (3E,5E)-5-[3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-imidazol-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-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-N,N-dimethylhepta-1,3,5-trien-3-amine?

The canonical SMILES for (3E,5E)-5-[3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-N,N-dimethylhepta-1,3,5-trien-3-amine is C=C/C=C(/C1=CCC=C1)c1nc(-c2n[nH]c3ccc(C(=C/C)/C=C(\C=C)N(C)C)cc23)[nH]c1C.

What is the InChIKey of (3E,5E)-5-[3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-N,N-dimethylhepta-1,3,5-trien-3-amine?

The InChIKey is AZKOAGBMQNRFND-PDRACSALSA-N. The full InChI is InChI=1S/C29H31N5/c1-7-12-24(21-13-10-11-14-21)27-19(4)30-29(31-27)28-25-18-22(15-16-26(25)32-33-28)20(8-2)17-23(9-3)34(5)6/h7-10,12-18H,1,3,11H2,2,4-6H3,(H,30,31)(H,32,33)/b20-8+,23-17+,24-12-.

What are the key properties of (3E,5E)-5-[3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-N,N-dimethylhepta-1,3,5-trien-3-amine?

(3E,5E)-5-[3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-N,N-dimethylhepta-1,3,5-trien-3-amine has a molecular weight of 449.60 g/mol, XLogP of 6.75, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-5-[3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-N,N-dimethylhepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145036482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).