9-[3-(dimethylamino)propyl]-4,5-dimethoxy-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

C24H24F3N3O6 — CID 57326029

IUPAC9-[3-(dimethylamino)propyl]-4,5-dimethoxy-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
SMILESCOc1cc2c3c(n(CCCN(C)C)c(=O)c2cc1OC)-c1cccnc1C3=O.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23N3O4.C2HF3O2/c1-24(2)9-6-10-25-20-13-7-5-8-23-19(13)21(26)18(20)14-11-16(28-3)17(29-4)12-15(14)22(25)27;3-2(4,5)1(6)7/h5,7-8,11-12H,6,9-10H2,1-4H3;(H,6,7)
InChIKeyXCEWECRFKAIWSD-UHFFFAOYSA-N
MW507.47 g/mol
LogP3.21
Rot. Bonds6

About 9-[3-(dimethylamino)propyl]-4,5-dimethoxy-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-dimethoxy-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 57326029) has the molecular formula C24H24F3N3O6 and a molecular weight of 507.47 g/mol. Its IUPAC name is 9-[3-(dimethylamino)propyl]-4,5-dimethoxy-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-dimethoxy-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 CID57326029
Molecular FormulaC24H24F3N3O6
Molecular Weight507.47 g/mol
Exact Mass507.16
IUPAC Name9-[3-(dimethylamino)propyl]-4,5-dimethoxy-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
SMILESCOc1cc2c3c(n(CCCN(C)C)c(=O)c2cc1OC)-c1cccnc1C3=O.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23N3O4.C2HF3O2/c1-24(2)9-6-10-25-20-13-7-5-8-23-19(13)21(26)18(20)14-11-16(28-3)17(29-4)12-15(14)22(25)27;3-2(4,5)1(6)7/h5,7-8,11-12H,6,9-10H2,1-4H3;(H,6,7)
InChIKeyXCEWECRFKAIWSD-UHFFFAOYSA-N
XLogP3.21
TPSA110.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.47
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 9-[3-(dimethylamino)propyl]-4,5-dimethoxy-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-[3-(dimethylamino)propyl]-4,5-dimethoxy-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-dimethoxy-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 57326029) is 9-[3-(dimethylamino)propyl]-4,5-dimethoxy-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-dimethoxy-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-dimethoxy-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 COc1cc2c3c(n(CCCN(C)C)c(=O)c2cc1OC)-c1cccnc1C3=O.O=C(O)C(F)(F)F.
What is the InChIKey of 9-[3-(dimethylamino)propyl]-4,5-dimethoxy-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 XCEWECRFKAIWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4.C2HF3O2/c1-24(2)9-6-10-25-20-13-7-5-8-23-19(13)21(26)18(20)14-11-16(28-3)17(29-4)12-15(14)22(25)27;3-2(4,5)1(6)7/h5,7-8,11-12H,6,9-10H2,1-4H3;(H,6,7).
What are the key properties of 9-[3-(dimethylamino)propyl]-4,5-dimethoxy-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-dimethoxy-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 507.47 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(dimethylamino)propyl]-4,5-dimethoxy-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 57326029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).