N-(7-azaspiro[3.5]nonan-2-yl)-10,12,12-trimethyl-5-[3-(trifluoromethoxy)phenyl]-14-oxa-3,4,6,7,10-pentazatricyclo[7.5.0.02,6]tetradeca-1(9),2,4,7-tetraen-8-amine;ethane

C28H38F3N7O2 — CID 144503363

IUPACN-(7-azaspiro[3.5]nonan-2-yl)-10,12,12-trimethyl-5-[3-(trifluoromethoxy)phenyl]-14-oxa-3,4,6,7,10-pentazatricyclo[7.5.0.02,6]tetradeca-1(9),2,4,7-tetraen-8-amine;ethane
SMILESCC.CN1CC(C)(C)COc2c1c(NC1CC3(CCNCC3)C1)nn1c(-c3cccc(OC(F)(F)F)c3)nnc21
InChIInChI=1S/C26H32F3N7O2.C2H6/c1-24(2)14-35(3)19-20(37-15-24)23-33-32-22(16-5-4-6-18(11-16)38-26(27,28)29)36(23)34-21(19)31-17-12-25(13-17)7-9-30-10-8-25;1-2/h4-6,11,17,30H,7-10,12-15H2,1-3H3,(H,31,34);1-2H3
InChIKeySPTQKKFVSIUZQW-UHFFFAOYSA-N
MW561.65 g/mol
LogP5.51
Rot. Bonds4

About N-(7-azaspiro[3.5]nonan-2-yl)-10,12,12-trimethyl-5-[3-(trifluoromethoxy)phenyl]-14-oxa-3,4,6,7,10-pentazatricyclo[7.5.0.02,6]tetradeca-1(9),2,4,7-tetraen-8-amine;ethane

N-(7-azaspiro[3.5]nonan-2-yl)-10,12,12-trimethyl-5-[3-(trifluoromethoxy)phenyl]-14-oxa-3,4,6,7,10-pentazatricyclo[7.5.0.02,6]tetradeca-1(9),2,4,7-tetraen-8-amine;ethane (PubChem CID 144503363) has the molecular formula C28H38F3N7O2 and a molecular weight of 561.65 g/mol. Its IUPAC name is N-(7-azaspiro[3.5]nonan-2-yl)-10,12,12-trimethyl-5-[3-(trifluoromethoxy)phenyl]-14-oxa-3,4,6,7,10-pentazatricyclo[7.5.0.02,6]tetradeca-1(9),2,4,7-tetraen-8-amine;ethane.

Molecular Properties

Compound NameN-(7-azaspiro[3.5]nonan-2-yl)-10,12,12-trimethyl-5-[3-(trifluoromethoxy)phenyl]-14-oxa-3,4,6,7,10-pentazatricyclo[7.5.0.02,6]tetradeca-1(9),2,4,7-tetraen-8-amine;ethane
PubChem CID144503363
Molecular FormulaC28H38F3N7O2
Molecular Weight561.65 g/mol
Exact Mass561.30
IUPAC NameN-(7-azaspiro[3.5]nonan-2-yl)-10,12,12-trimethyl-5-[3-(trifluoromethoxy)phenyl]-14-oxa-3,4,6,7,10-pentazatricyclo[7.5.0.02,6]tetradeca-1(9),2,4,7-tetraen-8-amine;ethane
SMILESCC.CN1CC(C)(C)COc2c1c(NC1CC3(CCNCC3)C1)nn1c(-c3cccc(OC(F)(F)F)c3)nnc21
InChIInChI=1S/C26H32F3N7O2.C2H6/c1-24(2)14-35(3)19-20(37-15-24)23-33-32-22(16-5-4-6-18(11-16)38-26(27,28)29)36(23)34-21(19)31-17-12-25(13-17)7-9-30-10-8-25;1-2/h4-6,11,17,30H,7-10,12-15H2,1-3H3,(H,31,34);1-2H3
InChIKeySPTQKKFVSIUZQW-UHFFFAOYSA-N
XLogP5.51
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.65
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-(7-azaspiro[3.5]nonan-2-yl)-10,12,12-trimethyl-5-[3-(trifluoromethoxy)phenyl]-14-oxa-3,4,6,7,10-pentazatricyclo[7.5.0.02,6]tetradeca-1(9),2,4,7-tetraen-8-amine;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(7-azaspiro[3.5]nonan-2-yl)-10,12,12-trimethyl-5-[3-(trifluoromethoxy)phenyl]-14-oxa-3,4,6,7,10-pentazatricyclo[7.5.0.02,6]tetradeca-1(9),2,4,7-tetraen-8-amine;ethane?
The IUPAC name of N-(7-azaspiro[3.5]nonan-2-yl)-10,12,12-trimethyl-5-[3-(trifluoromethoxy)phenyl]-14-oxa-3,4,6,7,10-pentazatricyclo[7.5.0.02,6]tetradeca-1(9),2,4,7-tetraen-8-amine;ethane (CID 144503363) is N-(7-azaspiro[3.5]nonan-2-yl)-10,12,12-trimethyl-5-[3-(trifluoromethoxy)phenyl]-14-oxa-3,4,6,7,10-pentazatricyclo[7.5.0.02,6]tetradeca-1(9),2,4,7-tetraen-8-amine;ethane.
What is the SMILES notation for N-(7-azaspiro[3.5]nonan-2-yl)-10,12,12-trimethyl-5-[3-(trifluoromethoxy)phenyl]-14-oxa-3,4,6,7,10-pentazatricyclo[7.5.0.02,6]tetradeca-1(9),2,4,7-tetraen-8-amine;ethane?
The canonical SMILES for N-(7-azaspiro[3.5]nonan-2-yl)-10,12,12-trimethyl-5-[3-(trifluoromethoxy)phenyl]-14-oxa-3,4,6,7,10-pentazatricyclo[7.5.0.02,6]tetradeca-1(9),2,4,7-tetraen-8-amine;ethane is CC.CN1CC(C)(C)COc2c1c(NC1CC3(CCNCC3)C1)nn1c(-c3cccc(OC(F)(F)F)c3)nnc21.
What is the InChIKey of N-(7-azaspiro[3.5]nonan-2-yl)-10,12,12-trimethyl-5-[3-(trifluoromethoxy)phenyl]-14-oxa-3,4,6,7,10-pentazatricyclo[7.5.0.02,6]tetradeca-1(9),2,4,7-tetraen-8-amine;ethane?
The InChIKey is SPTQKKFVSIUZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N7O2.C2H6/c1-24(2)14-35(3)19-20(37-15-24)23-33-32-22(16-5-4-6-18(11-16)38-26(27,28)29)36(23)34-21(19)31-17-12-25(13-17)7-9-30-10-8-25;1-2/h4-6,11,17,30H,7-10,12-15H2,1-3H3,(H,31,34);1-2H3.
What are the key properties of N-(7-azaspiro[3.5]nonan-2-yl)-10,12,12-trimethyl-5-[3-(trifluoromethoxy)phenyl]-14-oxa-3,4,6,7,10-pentazatricyclo[7.5.0.02,6]tetradeca-1(9),2,4,7-tetraen-8-amine;ethane?
N-(7-azaspiro[3.5]nonan-2-yl)-10,12,12-trimethyl-5-[3-(trifluoromethoxy)phenyl]-14-oxa-3,4,6,7,10-pentazatricyclo[7.5.0.02,6]tetradeca-1(9),2,4,7-tetraen-8-amine;ethane has a molecular weight of 561.65 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-azaspiro[3.5]nonan-2-yl)-10,12,12-trimethyl-5-[3-(trifluoromethoxy)phenyl]-14-oxa-3,4,6,7,10-pentazatricyclo[7.5.0.02,6]tetradeca-1(9),2,4,7-tetraen-8-amine;ethane is sourced from PubChem (CID 144503363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).