N-(1-butyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide

C29H36N6O — CID 71494390

About N-(1-butyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide

N-(1-butyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide (PubChem CID 71494390) has the molecular formula C29H36N6O and a molecular weight of 484.65 g/mol. Its IUPAC name is N-(1-butyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(1-butyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide
• PubChem CID: 71494390
• Molecular Formula: C29H36N6O
• Molecular Weight: 484.65 g/mol
• Exact Mass: 484.30
• IUPAC Name: N-(1-butyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide
• SMILES: CCCCc1nnc2n1-c1ccc(NC(=O)CN3CCN(C/C=C/c4ccccc4)CC3)cc1CC2
• InChI: InChI=1S/C29H36N6O/c1-2-3-11-27-31-32-28-15-12-24-21-25(13-14-26(24)35(27)28)30-29(36)22-34-19-17-33(18-20-34)16-7-10-23-8-5-4-6-9-23/h4-10,13-14,21H,2-3,11-12,15-20,22H2,1H3,(H,30,36)/b10-7+
• InChIKey: JYAZTHBWBZMSPY-JXMROGBWSA-N
• XLogP: 3.98
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.65
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1-butyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide?

The IUPAC name of N-(1-butyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide (CID 71494390) is N-(1-butyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide.

What is the SMILES notation for N-(1-butyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide?

The canonical SMILES for N-(1-butyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide is CCCCc1nnc2n1-c1ccc(NC(=O)CN3CCN(C/C=C/c4ccccc4)CC3)cc1CC2.

What is the InChIKey of N-(1-butyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide?

The InChIKey is JYAZTHBWBZMSPY-JXMROGBWSA-N. The full InChI is InChI=1S/C29H36N6O/c1-2-3-11-27-31-32-28-15-12-24-21-25(13-14-26(24)35(27)28)30-29(36)22-34-19-17-33(18-20-34)16-7-10-23-8-5-4-6-9-23/h4-10,13-14,21H,2-3,11-12,15-20,22H2,1H3,(H,30,36)/b10-7+.

What are the key properties of N-(1-butyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide?

N-(1-butyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide has a molecular weight of 484.65 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-butyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 71494390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).