tert-butyl N-[7-(3-methoxyphenoxy)-1-oxo-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinolin-4-yl]carbamate

C22H24N4O5 — CID 90051443

IUPACtert-butyl N-[7-(3-methoxyphenoxy)-1-oxo-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinolin-4-yl]carbamate
SMILESCOc1cccc(Oc2ccc3c(c2)CC(NC(=O)OC(C)(C)C)c2n[nH]c(=O)n2-3)c1
InChIInChI=1S/C22H24N4O5/c1-22(2,3)31-21(28)23-17-11-13-10-16(30-15-7-5-6-14(12-15)29-4)8-9-18(13)26-19(17)24-25-20(26)27/h5-10,12,17H,11H2,1-4H3,(H,23,28)(H,25,27)
InChIKeyWVNVEJUXELIUQJ-UHFFFAOYSA-N
MW424.46 g/mol
LogP3.48
Rot. Bonds4

About tert-butyl N-[7-(3-methoxyphenoxy)-1-oxo-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinolin-4-yl]carbamate

tert-butyl N-[7-(3-methoxyphenoxy)-1-oxo-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinolin-4-yl]carbamate (PubChem CID 90051443) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is tert-butyl N-[7-(3-methoxyphenoxy)-1-oxo-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinolin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-(3-methoxyphenoxy)-1-oxo-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinolin-4-yl]carbamate
PubChem CID90051443
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Nametert-butyl N-[7-(3-methoxyphenoxy)-1-oxo-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinolin-4-yl]carbamate
SMILESCOc1cccc(Oc2ccc3c(c2)CC(NC(=O)OC(C)(C)C)c2n[nH]c(=O)n2-3)c1
InChIInChI=1S/C22H24N4O5/c1-22(2,3)31-21(28)23-17-11-13-10-16(30-15-7-5-6-14(12-15)29-4)8-9-18(13)26-19(17)24-25-20(26)27/h5-10,12,17H,11H2,1-4H3,(H,23,28)(H,25,27)
InChIKeyWVNVEJUXELIUQJ-UHFFFAOYSA-N
XLogP3.48
TPSA107.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-(3-methoxyphenoxy)-1-oxo-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinolin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[7-(3-methoxyphenoxy)-1-oxo-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinolin-4-yl]carbamate (CID 90051443) is tert-butyl N-[7-(3-methoxyphenoxy)-1-oxo-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinolin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[7-(3-methoxyphenoxy)-1-oxo-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinolin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[7-(3-methoxyphenoxy)-1-oxo-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinolin-4-yl]carbamate is COc1cccc(Oc2ccc3c(c2)CC(NC(=O)OC(C)(C)C)c2n[nH]c(=O)n2-3)c1.
What is the InChIKey of tert-butyl N-[7-(3-methoxyphenoxy)-1-oxo-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinolin-4-yl]carbamate?
The InChIKey is WVNVEJUXELIUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5/c1-22(2,3)31-21(28)23-17-11-13-10-16(30-15-7-5-6-14(12-15)29-4)8-9-18(13)26-19(17)24-25-20(26)27/h5-10,12,17H,11H2,1-4H3,(H,23,28)(H,25,27).
What are the key properties of tert-butyl N-[7-(3-methoxyphenoxy)-1-oxo-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinolin-4-yl]carbamate?
tert-butyl N-[7-(3-methoxyphenoxy)-1-oxo-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinolin-4-yl]carbamate has a molecular weight of 424.46 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-(3-methoxyphenoxy)-1-oxo-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinolin-4-yl]carbamate is sourced from PubChem (CID 90051443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).