3-[5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylpropan-1-amine;ethane

C27H34N6 — CID 145036570

About 3-[5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylpropan-1-amine;ethane

3-[5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylpropan-1-amine;ethane (PubChem CID 145036570) has the molecular formula C27H34N6 and a molecular weight of 442.61 g/mol. Its IUPAC name is 3-[5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylpropan-1-amine;ethane.

Molecular Properties

• Compound Name: 3-[5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylpropan-1-amine;ethane
• PubChem CID: 145036570
• Molecular Formula: C27H34N6
• Molecular Weight: 442.61 g/mol
• Exact Mass: 442.28
• IUPAC Name: 3-[5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylpropan-1-amine;ethane
• SMILES: C=C/C=C\c1nc(-c2n[nH]c3ccc(-c4cncc(CCCN(C)C)c4)cc23)[nH]c1C.CC
• InChI: InChI=1S/C25H28N6.C2H6/c1-5-6-9-22-17(2)27-25(28-22)24-21-14-19(10-11-23(21)29-30-24)20-13-18(15-26-16-20)8-7-12-31(3)4;1-2/h5-6,9-11,13-16H,1,7-8,12H2,2-4H3,(H,27,28)(H,29,30);1-2H3/b9-6-
• InChIKey: JEOHDBPZMOWTAD-BORNJIKYSA-N
• XLogP: 6.04
• TPSA: 73.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.61
LogP ≤ 5	6.04
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-[5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylpropan-1-amine;ethane?

The IUPAC name of 3-[5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylpropan-1-amine;ethane (CID 145036570) is 3-[5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylpropan-1-amine;ethane.

What is the SMILES notation for 3-[5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylpropan-1-amine;ethane?

The canonical SMILES for 3-[5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylpropan-1-amine;ethane is C=C/C=C\c1nc(-c2n[nH]c3ccc(-c4cncc(CCCN(C)C)c4)cc23)[nH]c1C.CC.

What is the InChIKey of 3-[5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylpropan-1-amine;ethane?

The InChIKey is JEOHDBPZMOWTAD-BORNJIKYSA-N. The full InChI is InChI=1S/C25H28N6.C2H6/c1-5-6-9-22-17(2)27-25(28-22)24-21-14-19(10-11-23(21)29-30-24)20-13-18(15-26-16-20)8-7-12-31(3)4;1-2/h5-6,9-11,13-16H,1,7-8,12H2,2-4H3,(H,27,28)(H,29,30);1-2H3/b9-6-;.

What are the key properties of 3-[5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylpropan-1-amine;ethane?

3-[5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylpropan-1-amine;ethane has a molecular weight of 442.61 g/mol, XLogP of 6.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylpropan-1-amine;ethane is sourced from PubChem (CID 145036570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).