tert-butyl N-[2-[4-[[4-[bis[(3,4-dimethoxyphenyl)methyl]amino]-2-[(3R)-1-phenylmethoxyhexan-3-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-fluorophenoxy]ethyl]-N-methylcarbamate

C51H63FN6O10 — CID 175731083

IUPACtert-butyl N-[2-[4-[[4-[bis[(3,4-dimethoxyphenyl)methyl]amino]-2-[(3R)-1-phenylmethoxyhexan-3-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-fluorophenoxy]ethyl]-N-methylcarbamate
SMILESCCC[C@H](CCOCc1ccccc1)Oc1nc(N(Cc2ccc(OC)c(OC)c2)Cc2ccc(OC)c(OC)c2)c2ncc(C(O)c3ccc(OCCN(C)C(=O)OC(C)(C)C)cc3F)n2n1
InChIInChI=1S/C51H63FN6O10/c1-10-14-37(23-25-65-33-34-15-12-11-13-16-34)67-49-54-48(57(31-35-17-21-42(61-6)44(27-35)63-8)32-36-18-22-43(62-7)45(28-36)64-9)47-53-30-41(58(47)55-49)46(59)39-20-19-38(29-40(39)52)66-26-24-56(5)50(60)68-51(2,3)4/h11-13,15-22,27-30,37,46,59H,10,14,23-26,31-33H2,1-9H3/t37-,46?/m1/s1
InChIKeyCNPSCKZIXLNYON-DIKSTQFWSA-N
MW939.09 g/mol
LogP8.99
Rot. Bonds24

About tert-butyl N-[2-[4-[[4-[bis[(3,4-dimethoxyphenyl)methyl]amino]-2-[(3R)-1-phenylmethoxyhexan-3-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-fluorophenoxy]ethyl]-N-methylcarbamate

tert-butyl N-[2-[4-[[4-[bis[(3,4-dimethoxyphenyl)methyl]amino]-2-[(3R)-1-phenylmethoxyhexan-3-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-fluorophenoxy]ethyl]-N-methylcarbamate (PubChem CID 175731083) has the molecular formula C51H63FN6O10 and a molecular weight of 939.09 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[4-[bis[(3,4-dimethoxyphenyl)methyl]amino]-2-[(3R)-1-phenylmethoxyhexan-3-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-fluorophenoxy]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[[4-[bis[(3,4-dimethoxyphenyl)methyl]amino]-2-[(3R)-1-phenylmethoxyhexan-3-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-fluorophenoxy]ethyl]-N-methylcarbamate
PubChem CID175731083
Molecular FormulaC51H63FN6O10
Molecular Weight939.09 g/mol
Exact Mass938.46
IUPAC Nametert-butyl N-[2-[4-[[4-[bis[(3,4-dimethoxyphenyl)methyl]amino]-2-[(3R)-1-phenylmethoxyhexan-3-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-fluorophenoxy]ethyl]-N-methylcarbamate
SMILESCCC[C@H](CCOCc1ccccc1)Oc1nc(N(Cc2ccc(OC)c(OC)c2)Cc2ccc(OC)c(OC)c2)c2ncc(C(O)c3ccc(OCCN(C)C(=O)OC(C)(C)C)cc3F)n2n1
InChIInChI=1S/C51H63FN6O10/c1-10-14-37(23-25-65-33-34-15-12-11-13-16-34)67-49-54-48(57(31-35-17-21-42(61-6)44(27-35)63-8)32-36-18-22-43(62-7)45(28-36)64-9)47-53-30-41(58(47)55-49)46(59)39-20-19-38(29-40(39)52)66-26-24-56(5)50(60)68-51(2,3)4/h11-13,15-22,27-30,37,46,59H,10,14,23-26,31-33H2,1-9H3/t37-,46?/m1/s1
InChIKeyCNPSCKZIXLNYON-DIKSTQFWSA-N
XLogP8.99
TPSA160.70 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.09
LogP ≤ 58.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[4-[[4-[bis[(3,4-dimethoxyphenyl)methyl]amino]-2-[(3R)-1-phenylmethoxyhexan-3-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-fluorophenoxy]ethyl]-N-methylcarbamate with MolForge

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Related Compounds

tert-butyl N-[2-[[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-pentan-3-yloxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-2-pyridinyl]oxy]ethyl]-N-methylcarbamate
CID 157021927
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-[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
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-[4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 157021802
N,N-bis[(3,4-dimethoxyphenyl)methyl]-2-pentan-2-yloxyimidazo[2,1-f][1,2,4]triazin-4-amine
CID 165153518
tert-butyl (2S)-4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]-2-methylpiperazine-1-carboxylate
CID 157021651
2-heptan-4-yloxy-N,N-bis[(4-methoxyphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 155777750
tert-butyl N-[2-(4-bromo-3-fluorophenoxy)ethyl]-N-methylcarbamate
CID 139317833
[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-[6-[3-(dimethylamino)-2,2-dimethylpropoxy]-3-pyridinyl]methanol
CID 157021865
tert-butyl N-[[1-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[1-[tert-butyl(dimethyl)silyl]oxypentan-2-ylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperidin-4-yl]methyl]-N-methylcarbamate
CID 157021792
3-[4-amino-7-[(4-butoxy-3-methoxyphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol
CID 165087920

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[[4-[bis[(3,4-dimethoxyphenyl)methyl]amino]-2-[(3R)-1-phenylmethoxyhexan-3-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-fluorophenoxy]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[4-[[4-[bis[(3,4-dimethoxyphenyl)methyl]amino]-2-[(3R)-1-phenylmethoxyhexan-3-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-fluorophenoxy]ethyl]-N-methylcarbamate (CID 175731083) is tert-butyl N-[2-[4-[[4-[bis[(3,4-dimethoxyphenyl)methyl]amino]-2-[(3R)-1-phenylmethoxyhexan-3-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-fluorophenoxy]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[[4-[bis[(3,4-dimethoxyphenyl)methyl]amino]-2-[(3R)-1-phenylmethoxyhexan-3-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-fluorophenoxy]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[4-[[4-[bis[(3,4-dimethoxyphenyl)methyl]amino]-2-[(3R)-1-phenylmethoxyhexan-3-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-fluorophenoxy]ethyl]-N-methylcarbamate is CCC[C@H](CCOCc1ccccc1)Oc1nc(N(Cc2ccc(OC)c(OC)c2)Cc2ccc(OC)c(OC)c2)c2ncc(C(O)c3ccc(OCCN(C)C(=O)OC(C)(C)C)cc3F)n2n1.
What is the InChIKey of tert-butyl N-[2-[4-[[4-[bis[(3,4-dimethoxyphenyl)methyl]amino]-2-[(3R)-1-phenylmethoxyhexan-3-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-fluorophenoxy]ethyl]-N-methylcarbamate?
The InChIKey is CNPSCKZIXLNYON-DIKSTQFWSA-N. The full InChI is InChI=1S/C51H63FN6O10/c1-10-14-37(23-25-65-33-34-15-12-11-13-16-34)67-49-54-48(57(31-35-17-21-42(61-6)44(27-35)63-8)32-36-18-22-43(62-7)45(28-36)64-9)47-53-30-41(58(47)55-49)46(59)39-20-19-38(29-40(39)52)66-26-24-56(5)50(60)68-51(2,3)4/h11-13,15-22,27-30,37,46,59H,10,14,23-26,31-33H2,1-9H3/t37-,46?/m1/s1.
What are the key properties of tert-butyl N-[2-[4-[[4-[bis[(3,4-dimethoxyphenyl)methyl]amino]-2-[(3R)-1-phenylmethoxyhexan-3-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-fluorophenoxy]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[4-[[4-[bis[(3,4-dimethoxyphenyl)methyl]amino]-2-[(3R)-1-phenylmethoxyhexan-3-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-fluorophenoxy]ethyl]-N-methylcarbamate has a molecular weight of 939.09 g/mol, XLogP of 8.99, 24 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[[4-[bis[(3,4-dimethoxyphenyl)methyl]amino]-2-[(3R)-1-phenylmethoxyhexan-3-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-fluorophenoxy]ethyl]-N-methylcarbamate is sourced from PubChem (CID 175731083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).