2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxylate

C26H27F3N4O2 — CID 4915778

IUPAC2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxylate
SMILESO=C(OCC1CCCN2CCCCC12)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3
InChIInChI=1S/C26H27F3N4O2/c27-26(28,29)24-19-11-10-16-6-1-2-8-18(16)23(19)30-22-14-20(31-33(22)24)25(34)35-15-17-7-5-13-32-12-4-3-9-21(17)32/h1-2,6,8,14,17,21H,3-5,7,9-13,15H2
InChIKeyMEMMJGXLTRSCSG-UHFFFAOYSA-N
MW484.52 g/mol
LogP4.93
Rot. Bonds3

About 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxylate

2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxylate (PubChem CID 4915778) has the molecular formula C26H27F3N4O2 and a molecular weight of 484.52 g/mol. Its IUPAC name is 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxylate.

Molecular Properties

Compound Name2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxylate
PubChem CID4915778
Molecular FormulaC26H27F3N4O2
Molecular Weight484.52 g/mol
Exact Mass484.21
IUPAC Name2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxylate
SMILESO=C(OCC1CCCN2CCCCC12)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3
InChIInChI=1S/C26H27F3N4O2/c27-26(28,29)24-19-11-10-16-6-1-2-8-18(16)23(19)30-22-14-20(31-33(22)24)25(34)35-15-17-7-5-13-32-12-4-3-9-21(17)32/h1-2,6,8,14,17,21H,3-5,7,9-13,15H2
InChIKeyMEMMJGXLTRSCSG-UHFFFAOYSA-N
XLogP4.93
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxylate?
The IUPAC name of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxylate (CID 4915778) is 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxylate.
What is the SMILES notation for 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxylate?
The canonical SMILES for 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxylate is O=C(OCC1CCCN2CCCCC12)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3.
What is the InChIKey of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxylate?
The InChIKey is MEMMJGXLTRSCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O2/c27-26(28,29)24-19-11-10-16-6-1-2-8-18(16)23(19)30-22-14-20(31-33(22)24)25(34)35-15-17-7-5-13-32-12-4-3-9-21(17)32/h1-2,6,8,14,17,21H,3-5,7,9-13,15H2.
What are the key properties of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxylate?
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxylate has a molecular weight of 484.52 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxylate is sourced from PubChem (CID 4915778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).