tert-butyl N-methyl-N-[2-[[1-(oxan-2-yl)-6-(1,2,4-triazol-4-yl)indazol-4-yl]amino]ethyl]carbamate

C22H31N7O3 — CID 171067925

IUPACtert-butyl N-methyl-N-[2-[[1-(oxan-2-yl)-6-(1,2,4-triazol-4-yl)indazol-4-yl]amino]ethyl]carbamate
SMILESCN(CCNc1cc(-n2cnnc2)cc2c1cnn2C1CCCCO1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H31N7O3/c1-22(2,3)32-21(30)27(4)9-8-23-18-11-16(28-14-24-25-15-28)12-19-17(18)13-26-29(19)20-7-5-6-10-31-20/h11-15,20,23H,5-10H2,1-4H3
InChIKeyTVZYBFLIEPTFJY-UHFFFAOYSA-N
MW441.54 g/mol
LogP3.59
Rot. Bonds6

About tert-butyl N-methyl-N-[2-[[1-(oxan-2-yl)-6-(1,2,4-triazol-4-yl)indazol-4-yl]amino]ethyl]carbamate

tert-butyl N-methyl-N-[2-[[1-(oxan-2-yl)-6-(1,2,4-triazol-4-yl)indazol-4-yl]amino]ethyl]carbamate (PubChem CID 171067925) has the molecular formula C22H31N7O3 and a molecular weight of 441.54 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-[[1-(oxan-2-yl)-6-(1,2,4-triazol-4-yl)indazol-4-yl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[2-[[1-(oxan-2-yl)-6-(1,2,4-triazol-4-yl)indazol-4-yl]amino]ethyl]carbamate
PubChem CID171067925
Molecular FormulaC22H31N7O3
Molecular Weight441.54 g/mol
Exact Mass441.25
IUPAC Nametert-butyl N-methyl-N-[2-[[1-(oxan-2-yl)-6-(1,2,4-triazol-4-yl)indazol-4-yl]amino]ethyl]carbamate
SMILESCN(CCNc1cc(-n2cnnc2)cc2c1cnn2C1CCCCO1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H31N7O3/c1-22(2,3)32-21(30)27(4)9-8-23-18-11-16(28-14-24-25-15-28)12-19-17(18)13-26-29(19)20-7-5-6-10-31-20/h11-15,20,23H,5-10H2,1-4H3
InChIKeyTVZYBFLIEPTFJY-UHFFFAOYSA-N
XLogP3.59
TPSA99.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl N-[3-[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxetan-2-yl]-N-methylcarbamate
CID 175416089
tert-butyl N-[2-[2-[4-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazol-3-yl]ethylamino]ethyl]-N-methylcarbamate
CID 141424744
2-[[6-fluoro-1-(oxan-2-yl)indazol-4-yl]methylamino]ethyl-methylcarbamic acid
CID 71272452
tert-butyl N-methyl-N-[2-[methyl-[[5-(4-nitrophenoxy)-1-(oxan-2-yl)indazol-3-yl]methyl]amino]ethyl]carbamate
CID 90460303
tert-butyl N-[4-[2-[[6-(2-chloropyrimidin-4-yl)-1-(oxan-2-yl)indazol-4-yl]amino]ethoxy]butyl]-N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 171066686
tert-butyl 6-[6-chloro-1-(oxan-2-yl)indazol-4-yl]-6-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 154696835
tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-[3-[3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-(oxan-2-yl)indazol-4-yl]amino]propylamino]-3-oxopropyl]carbamate
CID 171067513
tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]methyl]pyrrolidine-1-carboxylate
CID 154980153
tert-butyl N-[4-[3-fluoro-1-(oxan-2-yl)pyrazole-5-carbonyl]cyclohexyl]-N-methylcarbamate
CID 168962634
tert-butyl N-[2-[2-[3-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl]-N-methylcarbamate
CID 141424758
tert-butyl N-[2-[2-(3-methoxyphenyl)-4-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-3-oxo-1,4-diazepan-1-yl]ethyl]-N-methylcarbamate
CID 153496318
tert-butyl N-[6-[5,6-difluoro-1-(oxan-2-yl)indazol-3-yl]-2-methyl-3-pyridinyl]-N-methylcarbamate
CID 167351106

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-[[1-(oxan-2-yl)-6-(1,2,4-triazol-4-yl)indazol-4-yl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[2-[[1-(oxan-2-yl)-6-(1,2,4-triazol-4-yl)indazol-4-yl]amino]ethyl]carbamate (CID 171067925) is tert-butyl N-methyl-N-[2-[[1-(oxan-2-yl)-6-(1,2,4-triazol-4-yl)indazol-4-yl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[2-[[1-(oxan-2-yl)-6-(1,2,4-triazol-4-yl)indazol-4-yl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[2-[[1-(oxan-2-yl)-6-(1,2,4-triazol-4-yl)indazol-4-yl]amino]ethyl]carbamate is CN(CCNc1cc(-n2cnnc2)cc2c1cnn2C1CCCCO1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[2-[[1-(oxan-2-yl)-6-(1,2,4-triazol-4-yl)indazol-4-yl]amino]ethyl]carbamate?
The InChIKey is TVZYBFLIEPTFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O3/c1-22(2,3)32-21(30)27(4)9-8-23-18-11-16(28-14-24-25-15-28)12-19-17(18)13-26-29(19)20-7-5-6-10-31-20/h11-15,20,23H,5-10H2,1-4H3.
What are the key properties of tert-butyl N-methyl-N-[2-[[1-(oxan-2-yl)-6-(1,2,4-triazol-4-yl)indazol-4-yl]amino]ethyl]carbamate?
tert-butyl N-methyl-N-[2-[[1-(oxan-2-yl)-6-(1,2,4-triazol-4-yl)indazol-4-yl]amino]ethyl]carbamate has a molecular weight of 441.54 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[2-[[1-(oxan-2-yl)-6-(1,2,4-triazol-4-yl)indazol-4-yl]amino]ethyl]carbamate is sourced from PubChem (CID 171067925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).