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

C39H54N6O8 — CID 155777724

IUPACtert-butyl 4-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate
SMILESCCC[C@H](C)Oc1nc(N(Cc2ccc(OC)cc2OC)Cc2ccc(OC)cc2OC)c2ncc(C(O)C3CCN(C(=O)OC(C)(C)C)CC3)n2n1
InChIInChI=1S/C39H54N6O8/c1-10-11-25(2)52-37-41-36(35-40-22-31(45(35)42-37)34(46)26-16-18-43(19-17-26)38(47)53-39(3,4)5)44(23-27-12-14-29(48-6)20-32(27)50-8)24-28-13-15-30(49-7)21-33(28)51-9/h12-15,20-22,25-26,34,46H,10-11,16-19,23-24H2,1-9H3/t25-,34?/m0/s1
InChIKeyKTCSRXUOCMNJLR-VOTTXDMFSA-N
MW734.90 g/mol
LogP6.61
Rot. Bonds15

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

tert-butyl 4-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate (PubChem CID 155777724) has the molecular formula C39H54N6O8 and a molecular weight of 734.90 g/mol. Its IUPAC name is tert-butyl 4-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate
PubChem CID155777724
Molecular FormulaC39H54N6O8
Molecular Weight734.90 g/mol
Exact Mass734.40
IUPAC Nametert-butyl 4-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate
SMILESCCC[C@H](C)Oc1nc(N(Cc2ccc(OC)cc2OC)Cc2ccc(OC)cc2OC)c2ncc(C(O)C3CCN(C(=O)OC(C)(C)C)CC3)n2n1
InChIInChI=1S/C39H54N6O8/c1-10-11-25(2)52-37-41-36(35-40-22-31(45(35)42-37)34(46)26-16-18-43(19-17-26)38(47)53-39(3,4)5)44(23-27-12-14-29(48-6)20-32(27)50-8)24-28-13-15-30(49-7)21-33(28)51-9/h12-15,20-22,25-26,34,46H,10-11,16-19,23-24H2,1-9H3/t25-,34?/m0/s1
InChIKeyKTCSRXUOCMNJLR-VOTTXDMFSA-N
XLogP6.61
TPSA142.24 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500734.90
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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

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Related Compounds

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
tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-pentan-3-yloxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate
CID 155777737
tert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-pentan-2-yloxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate
CID 157021672
4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-pentan-2-yloxyimidazo[2,1-f][1,2,4]triazine-7-carbaldehyde;tert-butyl (3R)-4-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-pentan-2-yloxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;bis(7-[[(2R)-2-methylpiperazin-1-yl]methyl]-2-pentan-2-yloxyimidazo[2,1-f][1,2,4]triazin-4-amine)
CID 167709334
tert-butyl N-[[1-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-pentan-2-yloxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperidin-4-yl]methyl]-N-methylcarbamate
CID 157021790
tert-butyl 4-[4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-2-methylphenyl]piperidine-1-carboxylate
CID 157021832
tert-butyl (3S)-3-[(2,4-dimethoxyphenyl)methyl-hydroxyamino]pyrrolidine-1-carboxylate
CID 146278733
tert-butyl 4-[(4-amino-2-heptan-4-yloxyimidazo[2,1-f][1,2,4]triazin-7-yl)-hydroxymethyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;2-heptan-4-yloxy-N,N-bis[(4-methoxyphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine;bis(2-heptan-4-yloxy-7-(piperidin-4-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-amine)
CID 167674792
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
CID 167609788
CID 167609788
[4-amino-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-[4-(methylamino)cyclohexyl]methanol
CID 155777746
CID 167566677
CID 167566677

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate (CID 155777724) is tert-butyl 4-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate is CCC[C@H](C)Oc1nc(N(Cc2ccc(OC)cc2OC)Cc2ccc(OC)cc2OC)c2ncc(C(O)C3CCN(C(=O)OC(C)(C)C)CC3)n2n1.
What is the InChIKey of tert-butyl 4-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate?
The InChIKey is KTCSRXUOCMNJLR-VOTTXDMFSA-N. The full InChI is InChI=1S/C39H54N6O8/c1-10-11-25(2)52-37-41-36(35-40-22-31(45(35)42-37)34(46)26-16-18-43(19-17-26)38(47)53-39(3,4)5)44(23-27-12-14-29(48-6)20-32(27)50-8)24-28-13-15-30(49-7)21-33(28)51-9/h12-15,20-22,25-26,34,46H,10-11,16-19,23-24H2,1-9H3/t25-,34?/m0/s1.
What are the key properties of tert-butyl 4-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate has a molecular weight of 734.90 g/mol, XLogP of 6.61, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 155777724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).