3-methoxy-1-[11-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4,8,11-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,5,12-tetraen-8-yl]propan-1-one;2,2,2-trifluoroacetic acid

C24H28F3N5O4 — CID 155832380

IUPAC3-methoxy-1-[11-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4,8,11-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,5,12-tetraen-8-yl]propan-1-one;2,2,2-trifluoroacetic acid
SMILESCOCCC(=O)N1Cc2cn(Cc3ccccn3)nc2-c2ccn(C(C)C)c2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H27N5O2.C2HF3O2/c1-16(2)27-10-7-19-20(27)15-25(21(28)8-11-29-3)12-17-13-26(24-22(17)19)14-18-6-4-5-9-23-18;3-2(4,5)1(6)7/h4-7,9-10,13,16H,8,11-12,14-15H2,1-3H3;(H,6,7)
InChIKeyCXDKNODNTCIDDP-UHFFFAOYSA-N
MW507.51 g/mol
LogP3.89
Rot. Bonds6

About 3-methoxy-1-[11-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4,8,11-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,5,12-tetraen-8-yl]propan-1-one;2,2,2-trifluoroacetic acid

3-methoxy-1-[11-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4,8,11-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,5,12-tetraen-8-yl]propan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155832380) has the molecular formula C24H28F3N5O4 and a molecular weight of 507.51 g/mol. Its IUPAC name is 3-methoxy-1-[11-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4,8,11-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,5,12-tetraen-8-yl]propan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-methoxy-1-[11-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4,8,11-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,5,12-tetraen-8-yl]propan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155832380
Molecular FormulaC24H28F3N5O4
Molecular Weight507.51 g/mol
Exact Mass507.21
IUPAC Name3-methoxy-1-[11-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4,8,11-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,5,12-tetraen-8-yl]propan-1-one;2,2,2-trifluoroacetic acid
SMILESCOCCC(=O)N1Cc2cn(Cc3ccccn3)nc2-c2ccn(C(C)C)c2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H27N5O2.C2HF3O2/c1-16(2)27-10-7-19-20(27)15-25(21(28)8-11-29-3)12-17-13-26(24-22(17)19)14-18-6-4-5-9-23-18;3-2(4,5)1(6)7/h4-7,9-10,13,16H,8,11-12,14-15H2,1-3H3;(H,6,7)
InChIKeyCXDKNODNTCIDDP-UHFFFAOYSA-N
XLogP3.89
TPSA102.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.51
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-methoxy-1-[11-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4,8,11-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,5,12-tetraen-8-yl]propan-1-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-[11-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4,8,11-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,5,12-tetraen-8-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-methoxy-1-[11-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4,8,11-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,5,12-tetraen-8-yl]propan-1-one;2,2,2-trifluoroacetic acid (CID 155832380) is 3-methoxy-1-[11-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4,8,11-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,5,12-tetraen-8-yl]propan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-methoxy-1-[11-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4,8,11-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,5,12-tetraen-8-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-methoxy-1-[11-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4,8,11-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,5,12-tetraen-8-yl]propan-1-one;2,2,2-trifluoroacetic acid is COCCC(=O)N1Cc2cn(Cc3ccccn3)nc2-c2ccn(C(C)C)c2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-methoxy-1-[11-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4,8,11-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,5,12-tetraen-8-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is CXDKNODNTCIDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2.C2HF3O2/c1-16(2)27-10-7-19-20(27)15-25(21(28)8-11-29-3)12-17-13-26(24-22(17)19)14-18-6-4-5-9-23-18;3-2(4,5)1(6)7/h4-7,9-10,13,16H,8,11-12,14-15H2,1-3H3;(H,6,7).
What are the key properties of 3-methoxy-1-[11-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4,8,11-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,5,12-tetraen-8-yl]propan-1-one;2,2,2-trifluoroacetic acid?
3-methoxy-1-[11-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4,8,11-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,5,12-tetraen-8-yl]propan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 507.51 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-[11-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4,8,11-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,5,12-tetraen-8-yl]propan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).