tert-butyl 2-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]piperidine-1-carboxylate

C39H54N6O7 — CID 155777667

About tert-butyl 2-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]piperidine-1-carboxylate

tert-butyl 2-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]piperidine-1-carboxylate (PubChem CID 155777667) has the molecular formula C39H54N6O7 and a molecular weight of 718.90 g/mol. Its IUPAC name is tert-butyl 2-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 155777667
• Molecular Formula: C39H54N6O7
• Molecular Weight: 718.90 g/mol
• Exact Mass: 718.41
• IUPAC Name: tert-butyl 2-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]piperidine-1-carboxylate
• SMILES: CCC[C@H](C)Oc1nc(N(Cc2ccc(OC)cc2OC)Cc2ccc(OC)cc2OC)c2ncc(CC3CCCCN3C(=O)OC(C)(C)C)n2n1
• InChI: InChI=1S/C39H54N6O7/c1-10-13-26(2)51-37-41-36(35-40-23-30(45(35)42-37)20-29-14-11-12-19-44(29)38(46)52-39(3,4)5)43(24-27-15-17-31(47-6)21-33(27)49-8)25-28-16-18-32(48-7)22-34(28)50-9/h15-18,21-23,26,29H,10-14,19-20,24-25H2,1-9H3/t26-,29?/m0/s1
• InChIKey: CCNFOWKHKPBINP-QUWDGAPNSA-N
• XLogP: 7.26
• TPSA: 122.01 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	718.90
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]piperidine-1-carboxylate (CID 155777667) is tert-butyl 2-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]piperidine-1-carboxylate is CCC[C@H](C)Oc1nc(N(Cc2ccc(OC)cc2OC)Cc2ccc(OC)cc2OC)c2ncc(CC3CCCCN3C(=O)OC(C)(C)C)n2n1.

What is the InChIKey of tert-butyl 2-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]piperidine-1-carboxylate?

The InChIKey is CCNFOWKHKPBINP-QUWDGAPNSA-N. The full InChI is InChI=1S/C39H54N6O7/c1-10-13-26(2)51-37-41-36(35-40-23-30(45(35)42-37)20-29-14-11-12-19-44(29)38(46)52-39(3,4)5)43(24-27-15-17-31(47-6)21-33(27)49-8)25-28-16-18-32(48-7)22-34(28)50-9/h15-18,21-23,26,29H,10-14,19-20,24-25H2,1-9H3/t26-,29?/m0/s1.

What are the key properties of tert-butyl 2-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]piperidine-1-carboxylate?

tert-butyl 2-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]piperidine-1-carboxylate has a molecular weight of 718.90 g/mol, XLogP of 7.26, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 155777667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).