(12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-triene;ethane

C17H26N2 — CID 90724531

IUPAC(12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-triene;ethane
SMILESCC.c1cc2c3c(c1)[C@H]1CCC[C@H]1CN3CCNC2
InChIInChI=1S/C15H20N2.C2H6/c1-3-11-9-16-7-8-17-10-12-4-2-5-13(12)14(6-1)15(11)17;1-2/h1,3,6,12-13,16H,2,4-5,7-10H2;1-2H3/t12-,13-;/m0./s1
InChIKeyPXGQIHWZDVFBNG-QNTKWALQSA-N
MW258.41 g/mol
LogP3.52
Rot. Bonds

About (12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-triene;ethane

(12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-triene;ethane (PubChem CID 90724531) has the molecular formula C17H26N2 and a molecular weight of 258.41 g/mol. Its IUPAC name is (12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-triene;ethane.

Molecular Properties

Compound Name(12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-triene;ethane
PubChem CID90724531
Molecular FormulaC17H26N2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC Name(12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-triene;ethane
SMILESCC.c1cc2c3c(c1)[C@H]1CCC[C@H]1CN3CCNC2
InChIInChI=1S/C15H20N2.C2H6/c1-3-11-9-16-7-8-17-10-12-4-2-5-13(12)14(6-1)15(11)17;1-2/h1,3,6,12-13,16H,2,4-5,7-10H2;1-2H3/t12-,13-;/m0./s1
InChIKeyPXGQIHWZDVFBNG-QNTKWALQSA-N
XLogP3.52
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-triene;ethane with MolForge

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Related Compounds

(12S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-triene
CID 132502238
(8R)-10,13-diazatetracyclo[8.8.1.02,8.015,19]nonadeca-1(18),15(19),16-triene
CID 10149473
(2S,8R)-10,13-diazatetracyclo[8.8.1.02,8.015,19]nonadeca-1(18),15(19),16-triene
CID 16736934
4-cyclobutyl-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene
CID 118364424
3-phenyl-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-triene;hydrochloride
CID 10308809
3-bromo-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-triene
CID 10286373
(12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-8-ol
CID 58645364
(2R,7R)-5,9-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),13(17),14-triene;dihydrochloride
CID 172765644
(4S)-4-(difluoromethyl)-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene
CID 118364458
7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-2-yl hydrogen sulfate
CID 11566033
[(12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-13-yl] hydrogen sulfate
CID 58645367
(4S)-4-(trifluoromethyl)-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene
CID 118364510

Frequently Asked Questions

What is the IUPAC name of (12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-triene;ethane?
The IUPAC name of (12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-triene;ethane (CID 90724531) is (12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-triene;ethane.
What is the SMILES notation for (12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-triene;ethane?
The canonical SMILES for (12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-triene;ethane is CC.c1cc2c3c(c1)[C@H]1CCC[C@H]1CN3CCNC2.
What is the InChIKey of (12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-triene;ethane?
The InChIKey is PXGQIHWZDVFBNG-QNTKWALQSA-N. The full InChI is InChI=1S/C15H20N2.C2H6/c1-3-11-9-16-7-8-17-10-12-4-2-5-13(12)14(6-1)15(11)17;1-2/h1,3,6,12-13,16H,2,4-5,7-10H2;1-2H3/t12-,13-;/m0./s1.
What are the key properties of (12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-triene;ethane?
(12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-triene;ethane has a molecular weight of 258.41 g/mol, XLogP of 3.52, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-triene;ethane is sourced from PubChem (CID 90724531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).