10-[3-(dimethylamino)propyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one;2,2,2-trifluoroacetic acid

C26H24F3N3O3 — CID 24949236

IUPAC10-[3-(dimethylamino)propyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one;2,2,2-trifluoroacetic acid
SMILESCN(C)CCCc1c2c(nc3ccccc13)-c1cc3ccccc3c(=O)n1C2.O=C(O)C(F)(F)F
InChIInChI=1S/C24H23N3O.C2HF3O2/c1-26(2)13-7-11-18-19-10-5-6-12-21(19)25-23-20(18)15-27-22(23)14-16-8-3-4-9-17(16)24(27)28;3-2(4,5)1(6)7/h3-6,8-10,12,14H,7,11,13,15H2,1-2H3;(H,6,7)
InChIKeyUHRJNRJMVLDMMT-UHFFFAOYSA-N
MW483.49 g/mol
LogP4.71
Rot. Bonds4

About 10-[3-(dimethylamino)propyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one;2,2,2-trifluoroacetic acid

10-[3-(dimethylamino)propyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one;2,2,2-trifluoroacetic acid (PubChem CID 24949236) has the molecular formula C26H24F3N3O3 and a molecular weight of 483.49 g/mol. Its IUPAC name is 10-[3-(dimethylamino)propyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name10-[3-(dimethylamino)propyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one;2,2,2-trifluoroacetic acid
PubChem CID24949236
Molecular FormulaC26H24F3N3O3
Molecular Weight483.49 g/mol
Exact Mass483.18
IUPAC Name10-[3-(dimethylamino)propyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one;2,2,2-trifluoroacetic acid
SMILESCN(C)CCCc1c2c(nc3ccccc13)-c1cc3ccccc3c(=O)n1C2.O=C(O)C(F)(F)F
InChIInChI=1S/C24H23N3O.C2HF3O2/c1-26(2)13-7-11-18-19-10-5-6-12-21(19)25-23-20(18)15-27-22(23)14-16-8-3-4-9-17(16)24(27)28;3-2(4,5)1(6)7/h3-6,8-10,12,14H,7,11,13,15H2,1-2H3;(H,6,7)
InChIKeyUHRJNRJMVLDMMT-UHFFFAOYSA-N
XLogP4.71
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.49
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 10-[3-(dimethylamino)propyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[3-(dimethylamino)propyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 10-[3-(dimethylamino)propyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one;2,2,2-trifluoroacetic acid (CID 24949236) is 10-[3-(dimethylamino)propyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 10-[3-(dimethylamino)propyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 10-[3-(dimethylamino)propyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one;2,2,2-trifluoroacetic acid is CN(C)CCCc1c2c(nc3ccccc13)-c1cc3ccccc3c(=O)n1C2.O=C(O)C(F)(F)F.
What is the InChIKey of 10-[3-(dimethylamino)propyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one;2,2,2-trifluoroacetic acid?
The InChIKey is UHRJNRJMVLDMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O.C2HF3O2/c1-26(2)13-7-11-18-19-10-5-6-12-21(19)25-23-20(18)15-27-22(23)14-16-8-3-4-9-17(16)24(27)28;3-2(4,5)1(6)7/h3-6,8-10,12,14H,7,11,13,15H2,1-2H3;(H,6,7).
What are the key properties of 10-[3-(dimethylamino)propyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one;2,2,2-trifluoroacetic acid?
10-[3-(dimethylamino)propyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one;2,2,2-trifluoroacetic acid has a molecular weight of 483.49 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(dimethylamino)propyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24949236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).