tert-butyl 4-[4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-2-propan-2-ylphenyl]piperazine-1-carboxylate

C44H57N7O6 — CID 157021755

About tert-butyl 4-[4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-2-propan-2-ylphenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-2-propan-2-ylphenyl]piperazine-1-carboxylate (PubChem CID 157021755) has the molecular formula C44H57N7O6 and a molecular weight of 779.98 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-2-propan-2-ylphenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-2-propan-2-ylphenyl]piperazine-1-carboxylate
• PubChem CID: 157021755
• Molecular Formula: C44H57N7O6
• Molecular Weight: 779.98 g/mol
• Exact Mass: 779.44
• IUPAC Name: tert-butyl 4-[4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-2-propan-2-ylphenyl]piperazine-1-carboxylate
• SMILES: CCCCOc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c2ncc(C(O)c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)c(C(C)C)c3)n2n1
• InChI: InChI=1S/C44H57N7O6/c1-9-10-25-56-42-46-41(50(28-31-11-16-34(54-7)17-12-31)29-32-13-18-35(55-8)19-14-32)40-45-27-38(51(40)47-42)39(52)33-15-20-37(36(26-33)30(2)3)48-21-23-49(24-22-48)43(53)57-44(4,5)6/h11-20,26-27,30,39,52H,9-10,21-25,28-29H2,1-8H3
• InChIKey: GJMNFLFZIWWUSY-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 127.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	779.98
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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 tert-butyl 4-[4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-2-propan-2-ylphenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-2-propan-2-ylphenyl]piperazine-1-carboxylate (CID 157021755) is tert-butyl 4-[4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-2-propan-2-ylphenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-2-propan-2-ylphenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-2-propan-2-ylphenyl]piperazine-1-carboxylate is CCCCOc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c2ncc(C(O)c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)c(C(C)C)c3)n2n1.

What is the InChIKey of tert-butyl 4-[4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-2-propan-2-ylphenyl]piperazine-1-carboxylate?

The InChIKey is GJMNFLFZIWWUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H57N7O6/c1-9-10-25-56-42-46-41(50(28-31-11-16-34(54-7)17-12-31)29-32-13-18-35(55-8)19-14-32)40-45-27-38(51(40)47-42)39(52)33-15-20-37(36(26-33)30(2)3)48-21-23-49(24-22-48)43(53)57-44(4,5)6/h11-20,26-27,30,39,52H,9-10,21-25,28-29H2,1-8H3.

What are the key properties of tert-butyl 4-[4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-2-propan-2-ylphenyl]piperazine-1-carboxylate?

tert-butyl 4-[4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-2-propan-2-ylphenyl]piperazine-1-carboxylate has a molecular weight of 779.98 g/mol, XLogP of 7.79, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-2-propan-2-ylphenyl]piperazine-1-carboxylate is sourced from PubChem (CID 157021755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).