tert-butyl N-[[1-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(heptan-4-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperidin-4-yl]methyl]-N-methylcarbamate

C47H65N9O5 — CID 157021632

IUPACtert-butyl N-[[1-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(heptan-4-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperidin-4-yl]methyl]-N-methylcarbamate
SMILESCCCC(CCC)Nc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c2ncc(C(O)c3cnc(N4CCC(CN(C)C(=O)OC(C)(C)C)CC4)c(C)c3)n2n1
InChIInChI=1S/C47H65N9O5/c1-10-12-37(13-11-2)50-45-51-44(55(30-33-14-18-38(59-8)19-15-33)31-34-16-20-39(60-9)21-17-34)43-49-28-40(56(43)52-45)41(57)36-26-32(3)42(48-27-36)54-24-22-35(23-25-54)29-53(7)46(58)61-47(4,5)6/h14-21,26-28,35,37,41,57H,10-13,22-25,29-31H2,1-9H3,(H,50,52)
InChIKeyJUKIXZPKKUHJMM-UHFFFAOYSA-N
MW836.09 g/mol
LogP8.60
Rot. Bonds18

About tert-butyl N-[[1-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(heptan-4-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperidin-4-yl]methyl]-N-methylcarbamate

tert-butyl N-[[1-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(heptan-4-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperidin-4-yl]methyl]-N-methylcarbamate (PubChem CID 157021632) has the molecular formula C47H65N9O5 and a molecular weight of 836.09 g/mol. Its IUPAC name is tert-butyl N-[[1-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(heptan-4-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperidin-4-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(heptan-4-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperidin-4-yl]methyl]-N-methylcarbamate
PubChem CID157021632
Molecular FormulaC47H65N9O5
Molecular Weight836.09 g/mol
Exact Mass835.51
IUPAC Nametert-butyl N-[[1-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(heptan-4-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperidin-4-yl]methyl]-N-methylcarbamate
SMILESCCCC(CCC)Nc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c2ncc(C(O)c3cnc(N4CCC(CN(C)C(=O)OC(C)(C)C)CC4)c(C)c3)n2n1
InChIInChI=1S/C47H65N9O5/c1-10-12-37(13-11-2)50-45-51-44(55(30-33-14-18-38(59-8)19-15-33)31-34-16-20-39(60-9)21-17-34)43-49-28-40(56(43)52-45)41(57)36-26-32(3)42(48-27-36)54-24-22-35(23-25-54)29-53(7)46(58)61-47(4,5)6/h14-21,26-28,35,37,41,57H,10-13,22-25,29-31H2,1-9H3,(H,50,52)
InChIKeyJUKIXZPKKUHJMM-UHFFFAOYSA-N
XLogP8.60
TPSA142.71 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.09
LogP ≤ 58.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Analyze tert-butyl N-[[1-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(heptan-4-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperidin-4-yl]methyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(heptan-4-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperidin-4-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[1-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(heptan-4-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperidin-4-yl]methyl]-N-methylcarbamate (CID 157021632) is tert-butyl N-[[1-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(heptan-4-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperidin-4-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[1-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(heptan-4-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperidin-4-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[1-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(heptan-4-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperidin-4-yl]methyl]-N-methylcarbamate is CCCC(CCC)Nc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c2ncc(C(O)c3cnc(N4CCC(CN(C)C(=O)OC(C)(C)C)CC4)c(C)c3)n2n1.
What is the InChIKey of tert-butyl N-[[1-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(heptan-4-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperidin-4-yl]methyl]-N-methylcarbamate?
The InChIKey is JUKIXZPKKUHJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H65N9O5/c1-10-12-37(13-11-2)50-45-51-44(55(30-33-14-18-38(59-8)19-15-33)31-34-16-20-39(60-9)21-17-34)43-49-28-40(56(43)52-45)41(57)36-26-32(3)42(48-27-36)54-24-22-35(23-25-54)29-53(7)46(58)61-47(4,5)6/h14-21,26-28,35,37,41,57H,10-13,22-25,29-31H2,1-9H3,(H,50,52).
What are the key properties of tert-butyl N-[[1-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(heptan-4-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperidin-4-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[1-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(heptan-4-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperidin-4-yl]methyl]-N-methylcarbamate has a molecular weight of 836.09 g/mol, XLogP of 8.60, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(heptan-4-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperidin-4-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 157021632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).