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

C40H51N7O7 — CID 157021927

IUPACtert-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
SMILESCCC(CC)Oc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c2ncc(C(O)c3ccc(OCCN(C)C(=O)OC(C)(C)C)nc3)n2n1
InChIInChI=1S/C40H51N7O7/c1-9-30(10-2)53-38-43-37(46(25-27-11-16-31(50-7)17-12-27)26-28-13-18-32(51-8)19-14-28)36-42-24-33(47(36)44-38)35(48)29-15-20-34(41-23-29)52-22-21-45(6)39(49)54-40(3,4)5/h11-20,23-24,30,35,48H,9-10,21-22,25-26H2,1-8H3
InChIKeyGWKOZURHAGAOHL-UHFFFAOYSA-N
MW741.89 g/mol
LogP6.64
Rot. Bonds17

About 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

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 (PubChem CID 157021927) has the molecular formula C40H51N7O7 and a molecular weight of 741.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID157021927
Molecular FormulaC40H51N7O7
Molecular Weight741.89 g/mol
Exact Mass741.38
IUPAC Nametert-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
SMILESCCC(CC)Oc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c2ncc(C(O)c3ccc(OCCN(C)C(=O)OC(C)(C)C)nc3)n2n1
InChIInChI=1S/C40H51N7O7/c1-9-30(10-2)53-38-43-37(46(25-27-11-16-31(50-7)17-12-27)26-28-13-18-32(51-8)19-14-28)36-42-24-33(47(36)44-38)35(48)29-15-20-34(41-23-29)52-22-21-45(6)39(49)54-40(3,4)5/h11-20,23-24,30,35,48H,9-10,21-22,25-26H2,1-8H3
InChIKeyGWKOZURHAGAOHL-UHFFFAOYSA-N
XLogP6.64
TPSA145.90 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500741.89
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Related Compounds

[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 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 N-[3-[4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]phenoxy]propyl]carbamate
CID 157021967
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
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-[(3S)-1-[tert-butyl(dimethyl)silyl]oxypentan-3-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate
CID 157021641
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-[[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
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
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
[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanol
CID 157021982
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(CC)Oc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c2ncc(C(O)c3ccc(OCCN(C)C(=O)OC(C)(C)C)nc3)n2n1.
What is the InChIKey of 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?
The InChIKey is GWKOZURHAGAOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51N7O7/c1-9-30(10-2)53-38-43-37(46(25-27-11-16-31(50-7)17-12-27)26-28-13-18-32(51-8)19-14-28)36-42-24-33(47(36)44-38)35(48)29-15-20-34(41-23-29)52-22-21-45(6)39(49)54-40(3,4)5/h11-20,23-24,30,35,48H,9-10,21-22,25-26H2,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 741.89 g/mol, XLogP of 6.64, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157021927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).