10-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine

C23H28F3N7O2 — CID 53311214

IUPAC10-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine
SMILESCCN1CCOc2c1c(NCC1CCN(C)CC1)nn1c(-c3cccc(OC(F)(F)F)c3)nnc21
InChIInChI=1S/C23H28F3N7O2/c1-3-32-11-12-34-19-18(32)20(27-14-15-7-9-31(2)10-8-15)30-33-21(28-29-22(19)33)16-5-4-6-17(13-16)35-23(24,25)26/h4-6,13,15H,3,7-12,14H2,1-2H3,(H,27,30)
InChIKeyHDPQTPWCONFTKA-UHFFFAOYSA-N
MW491.52 g/mol
LogP3.66
Rot. Bonds6

About 10-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine

10-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine (PubChem CID 53311214) has the molecular formula C23H28F3N7O2 and a molecular weight of 491.52 g/mol. Its IUPAC name is 10-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine.

Molecular Properties

Compound Name10-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine
PubChem CID53311214
Molecular FormulaC23H28F3N7O2
Molecular Weight491.52 g/mol
Exact Mass491.23
IUPAC Name10-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine
SMILESCCN1CCOc2c1c(NCC1CCN(C)CC1)nn1c(-c3cccc(OC(F)(F)F)c3)nnc21
InChIInChI=1S/C23H28F3N7O2/c1-3-32-11-12-34-19-18(32)20(27-14-15-7-9-31(2)10-8-15)30-33-21(28-29-22(19)33)16-5-4-6-17(13-16)35-23(24,25)26/h4-6,13,15H,3,7-12,14H2,1-2H3,(H,27,30)
InChIKeyHDPQTPWCONFTKA-UHFFFAOYSA-N
XLogP3.66
TPSA80.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 10-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine with MolForge

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Related Compounds

CID 53252518
CID 53252518
CID 53311131
CID 53311131
CID 53311212
CID 53311212
[2-(3-Methoxy-phenyl)-ethyl)-[6-(3-trifluoromethyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yloxymethyl)-pyridin-2-ylmethyl]-amine
CID 11272151
2-[[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 90268057
7-methoxy-2-[[(2R)-2-methyl-4-phenylpiperazin-1-yl]methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 90268061
US10822338, Example 57
CID 124194409
US10822338, Example 3
CID 124194978
US10822338, Example 2
CID 124194981
US10822338, Example 11
CID 124194986
US10822338, Example 17
CID 124195076
US10822338, Example 23
CID 124195078

Frequently Asked Questions

What is the IUPAC name of 10-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine?
The IUPAC name of 10-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine (CID 53311214) is 10-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine.
What is the SMILES notation for 10-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine?
The canonical SMILES for 10-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine is CCN1CCOc2c1c(NCC1CCN(C)CC1)nn1c(-c3cccc(OC(F)(F)F)c3)nnc21.
What is the InChIKey of 10-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine?
The InChIKey is HDPQTPWCONFTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N7O2/c1-3-32-11-12-34-19-18(32)20(27-14-15-7-9-31(2)10-8-15)30-33-21(28-29-22(19)33)16-5-4-6-17(13-16)35-23(24,25)26/h4-6,13,15H,3,7-12,14H2,1-2H3,(H,27,30).
What are the key properties of 10-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine?
10-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine has a molecular weight of 491.52 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine is sourced from PubChem (CID 53311214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).