49L

N,N'-dimethyl-N-({3-[4-({trans-3-[2-(tetrahydro-2H-pyran-4-yl)ethoxy]cyclobutyl}oxy)phenyl]-1H-pyrazol-4-yl}methyl)ethane-1,2-diamine

Created: 2015-02-17
Last modified:  2015-04-22

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Chemical Details

Formal Charge0
Atom Count70
Chiral Atom Count0
Bond Count73
Aromatic Bond Count11
2D diagram of 49L
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Chemical Component Summary

NameN,N'-dimethyl-N-({3-[4-({trans-3-[2-(tetrahydro-2H-pyran-4-yl)ethoxy]cyclobutyl}oxy)phenyl]-1H-pyrazol-4-yl}methyl)ethane-1,2-diamine
Systematic Name (OpenEye OEToolkits)N,N'-dimethyl-N'-[[3-[4-[3-[2-(oxan-4-yl)ethoxy]cyclobutyl]oxyphenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
FormulaC25 H38 N4 O3
Molecular Weight442.594
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O(CCC1CCOCC1)C4CC(Oc3ccc(c2nncc2CN(CCNC)C)cc3)C4
SMILESCACTVS3.385CNCCN(C)Cc1c[nH]nc1c2ccc(O[CH]3C[CH](C3)OCCC4CCOCC4)cc2
SMILESOpenEye OEToolkits1.9.2CNCCN(C)Cc1c[nH]nc1c2ccc(cc2)OC3CC(C3)OCCC4CCOCC4
Canonical SMILESCACTVS3.385 CNCCN(C)Cc1c[nH]nc1c2ccc(O[C@H]3C[C@@H](C3)OCCC4CCOCC4)cc2
Canonical SMILESOpenEye OEToolkits1.9.2 CNCCN(C)Cc1c[nH]nc1c2ccc(cc2)OC3CC(C3)OCCC4CCOCC4
InChIInChI1.03 InChI=1S/C25H38N4O3/c1-26-10-11-29(2)18-21-17-27-28-25(21)20-3-5-22(6-4-20)32-24-15-23(16-24)31-14-9-19-7-12-30-13-8-19/h3-6,17,19,23-24,26H,7-16,18H2,1-2H3,(H,27,28)/t23-,24-
InChIKeyInChI1.03 QMDKVNSQXPVCRD-RQNOJGIXSA-N