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

C38H46N8O5 — CID 175606882

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

4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-pentylimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 175606882) has the molecular formula C38H46N8O5 and a molecular weight of 694.84 g/mol. Its IUPAC name is 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-pentylimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-pentylimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylic acid
• PubChem CID: 175606882
• Molecular Formula: C38H46N8O5
• Molecular Weight: 694.84 g/mol
• Exact Mass: 694.36
• IUPAC Name: 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-pentylimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylic acid
• SMILES: CCCCCc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c2ncc(C(O)c3cnc(N4CCN(C(=O)O)CC4)c(C)c3)n2n1
• InChI: InChI=1S/C38H46N8O5/c1-5-6-7-8-33-41-37(45(24-27-9-13-30(50-3)14-10-27)25-28-11-15-31(51-4)16-12-28)36-40-23-32(46(36)42-33)34(47)29-21-26(2)35(39-22-29)43-17-19-44(20-18-43)38(48)49/h9-16,21-23,34,47H,5-8,17-20,24-25H2,1-4H3,(H,48,49)
• InChIKey: LEIFPCGUQXRDRA-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 141.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.84
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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-pentylimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-pentylimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylic acid (CID 175606882) is 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-pentylimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylic acid.

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

The canonical SMILES for 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-pentylimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylic acid is CCCCCc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c2ncc(C(O)c3cnc(N4CCN(C(=O)O)CC4)c(C)c3)n2n1.

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

The InChIKey is LEIFPCGUQXRDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N8O5/c1-5-6-7-8-33-41-37(45(24-27-9-13-30(50-3)14-10-27)25-28-11-15-31(51-4)16-12-28)36-40-23-32(46(36)42-33)34(47)29-21-26(2)35(39-22-29)43-17-19-44(20-18-43)38(48)49/h9-16,21-23,34,47H,5-8,17-20,24-25H2,1-4H3,(H,48,49).

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

4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-pentylimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 694.84 g/mol, XLogP of 5.67, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-pentylimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175606882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).