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
Data last refreshed: (MolForge compound catalog, from PubChem)
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 Name | 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 |
| Molecular Formula | C40H51N7O7 |
| Molecular Weight | 741.89 g/mol |
| Exact Mass | 741.38 |
| IUPAC Name | 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 |
| SMILES | CCC(CC)Oc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c2ncc(C(O)c3ccc(OCCN(C)C(=O)OC(C)(C)C)nc3)n2n1 |
| InChI | 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 |
| InChIKey | GWKOZURHAGAOHL-UHFFFAOYSA-N |
| XLogP | 6.64 |
| TPSA | 145.90 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 54 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 741.89 |
| LogP ≤ 5 | 6.64 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 13 |
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).
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Sources
- PubChem CID 157021927 — identifiers, structure, computed properties (public domain)
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