4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-chloro-2-pyridinyl]piperazine-1-carboxylic acid

C36H41ClN8O6 — CID 175606904

About 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-chloro-2-pyridinyl]piperazine-1-carboxylic acid

4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-chloro-2-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 175606904) has the molecular formula C36H41ClN8O6 and a molecular weight of 717.23 g/mol. Its IUPAC name is 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-chloro-2-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-chloro-2-pyridinyl]piperazine-1-carboxylic acid
• PubChem CID: 175606904
• Molecular Formula: C36H41ClN8O6
• Molecular Weight: 717.23 g/mol
• Exact Mass: 716.28
• IUPAC Name: 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-chloro-2-pyridinyl]piperazine-1-carboxylic acid
• SMILES: CCCCOc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c2ncc(C(O)c3cnc(N4CCN(C(=O)O)CC4)c(Cl)c3)n2n1
• InChI: InChI=1S/C36H41ClN8O6/c1-4-5-18-51-35-40-34(44(22-24-6-10-27(49-2)11-7-24)23-25-8-12-28(50-3)13-9-25)33-39-21-30(45(33)41-35)31(46)26-19-29(37)32(38-20-26)42-14-16-43(17-15-42)36(47)48/h6-13,19-21,31,46H,4-5,14-18,22-23H2,1-3H3,(H,47,48)
• InChIKey: PUEVFDPJJJDYLM-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 150.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	717.23
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-chloro-2-pyridinyl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-chloro-2-pyridinyl]piperazine-1-carboxylic acid (CID 175606904) is 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-chloro-2-pyridinyl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-chloro-2-pyridinyl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-chloro-2-pyridinyl]piperazine-1-carboxylic acid is CCCCOc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c2ncc(C(O)c3cnc(N4CCN(C(=O)O)CC4)c(Cl)c3)n2n1.

What is the InChIKey of 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-chloro-2-pyridinyl]piperazine-1-carboxylic acid?

The InChIKey is PUEVFDPJJJDYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41ClN8O6/c1-4-5-18-51-35-40-34(44(22-24-6-10-27(49-2)11-7-24)23-25-8-12-28(50-3)13-9-25)33-39-21-30(45(33)41-35)31(46)26-19-29(37)32(38-20-26)42-14-16-43(17-15-42)36(47)48/h6-13,19-21,31,46H,4-5,14-18,22-23H2,1-3H3,(H,47,48).

What are the key properties of 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-chloro-2-pyridinyl]piperazine-1-carboxylic acid?

4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-chloro-2-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 717.23 g/mol, XLogP of 5.46, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-chloro-2-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175606904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).