9-[3-(dimethylamino)propyl]-4,5,14-trimethoxy-9,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione;2,2,2-trifluoroacetic acid

C25H26F3N3O7 — CID 57326036

IUPAC9-[3-(dimethylamino)propyl]-4,5,14-trimethoxy-9,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2c(n1)C(=O)c1c-2n(CCCN(C)C)c(=O)c2cc(OC)c(OC)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25N3O5.C2HF3O2/c1-25(2)9-6-10-26-21-13-7-8-18(31-5)24-20(13)22(27)19(21)14-11-16(29-3)17(30-4)12-15(14)23(26)28;3-2(4,5)1(6)7/h7-8,11-12H,6,9-10H2,1-5H3;(H,6,7)
InChIKeyDVKLXEUTRIFRQK-UHFFFAOYSA-N
MW537.49 g/mol
LogP3.22
Rot. Bonds7

About 9-[3-(dimethylamino)propyl]-4,5,14-trimethoxy-9,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione;2,2,2-trifluoroacetic acid

9-[3-(dimethylamino)propyl]-4,5,14-trimethoxy-9,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione;2,2,2-trifluoroacetic acid (PubChem CID 57326036) has the molecular formula C25H26F3N3O7 and a molecular weight of 537.49 g/mol. Its IUPAC name is 9-[3-(dimethylamino)propyl]-4,5,14-trimethoxy-9,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-[3-(dimethylamino)propyl]-4,5,14-trimethoxy-9,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione;2,2,2-trifluoroacetic acid
PubChem CID57326036
Molecular FormulaC25H26F3N3O7
Molecular Weight537.49 g/mol
Exact Mass537.17
IUPAC Name9-[3-(dimethylamino)propyl]-4,5,14-trimethoxy-9,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2c(n1)C(=O)c1c-2n(CCCN(C)C)c(=O)c2cc(OC)c(OC)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25N3O5.C2HF3O2/c1-25(2)9-6-10-26-21-13-7-8-18(31-5)24-20(13)22(27)19(21)14-11-16(29-3)17(30-4)12-15(14)23(26)28;3-2(4,5)1(6)7/h7-8,11-12H,6,9-10H2,1-5H3;(H,6,7)
InChIKeyDVKLXEUTRIFRQK-UHFFFAOYSA-N
XLogP3.22
TPSA120.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.49
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 9-[3-(dimethylamino)propyl]-4,5,14-trimethoxy-9,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[3-(dimethylamino)propyl]-4,5,14-trimethoxy-9,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-[3-(dimethylamino)propyl]-4,5,14-trimethoxy-9,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione;2,2,2-trifluoroacetic acid (CID 57326036) is 9-[3-(dimethylamino)propyl]-4,5,14-trimethoxy-9,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-[3-(dimethylamino)propyl]-4,5,14-trimethoxy-9,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-[3-(dimethylamino)propyl]-4,5,14-trimethoxy-9,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione;2,2,2-trifluoroacetic acid is COc1ccc2c(n1)C(=O)c1c-2n(CCCN(C)C)c(=O)c2cc(OC)c(OC)cc12.O=C(O)C(F)(F)F.
What is the InChIKey of 9-[3-(dimethylamino)propyl]-4,5,14-trimethoxy-9,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione;2,2,2-trifluoroacetic acid?
The InChIKey is DVKLXEUTRIFRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5.C2HF3O2/c1-25(2)9-6-10-26-21-13-7-8-18(31-5)24-20(13)22(27)19(21)14-11-16(29-3)17(30-4)12-15(14)23(26)28;3-2(4,5)1(6)7/h7-8,11-12H,6,9-10H2,1-5H3;(H,6,7).
What are the key properties of 9-[3-(dimethylamino)propyl]-4,5,14-trimethoxy-9,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione;2,2,2-trifluoroacetic acid?
9-[3-(dimethylamino)propyl]-4,5,14-trimethoxy-9,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione;2,2,2-trifluoroacetic acid has a molecular weight of 537.49 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(dimethylamino)propyl]-4,5,14-trimethoxy-9,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 57326036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).