[(6'aR,7'R,10'aR)-7',10'a-dimethyl-2'-pyridin-4-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-4'-yl] trifluoromethanesulfonate

C22H24F3N3O5S — CID 153485437

IUPAC[(6'aR,7'R,10'aR)-7',10'a-dimethyl-2'-pyridin-4-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-4'-yl] trifluoromethanesulfonate
SMILESC[C@@H]1[C@H]2CCc3c(OS(=O)(=O)C(F)(F)F)nc(-c4ccncc4)nc3[C@]2(C)CCC12OCCO2
InChIInChI=1S/C22H24F3N3O5S/c1-13-16-4-3-15-17(20(16,2)7-8-21(13)31-11-12-32-21)27-18(14-5-9-26-10-6-14)28-19(15)33-34(29,30)22(23,24)25/h5-6,9-10,13,16H,3-4,7-8,11-12H2,1-2H3/t13-,16-,20-/m1/s1
InChIKeyCIYZGCCNAREJIW-OWDMVUQNSA-N
MW499.51 g/mol
LogP3.76
Rot. Bonds3

About [(6'aR,7'R,10'aR)-7',10'a-dimethyl-2'-pyridin-4-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-4'-yl] trifluoromethanesulfonate

[(6'aR,7'R,10'aR)-7',10'a-dimethyl-2'-pyridin-4-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-4'-yl] trifluoromethanesulfonate (PubChem CID 153485437) has the molecular formula C22H24F3N3O5S and a molecular weight of 499.51 g/mol. Its IUPAC name is [(6'aR,7'R,10'aR)-7',10'a-dimethyl-2'-pyridin-4-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-4'-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(6'aR,7'R,10'aR)-7',10'a-dimethyl-2'-pyridin-4-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-4'-yl] trifluoromethanesulfonate
PubChem CID153485437
Molecular FormulaC22H24F3N3O5S
Molecular Weight499.51 g/mol
Exact Mass499.14
IUPAC Name[(6'aR,7'R,10'aR)-7',10'a-dimethyl-2'-pyridin-4-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-4'-yl] trifluoromethanesulfonate
SMILESC[C@@H]1[C@H]2CCc3c(OS(=O)(=O)C(F)(F)F)nc(-c4ccncc4)nc3[C@]2(C)CCC12OCCO2
InChIInChI=1S/C22H24F3N3O5S/c1-13-16-4-3-15-17(20(16,2)7-8-21(13)31-11-12-32-21)27-18(14-5-9-26-10-6-14)28-19(15)33-34(29,30)22(23,24)25/h5-6,9-10,13,16H,3-4,7-8,11-12H2,1-2H3/t13-,16-,20-/m1/s1
InChIKeyCIYZGCCNAREJIW-OWDMVUQNSA-N
XLogP3.76
TPSA100.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.51
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [(6'aR,7'R,10'aR)-7',10'a-dimethyl-2'-pyridin-4-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-4'-yl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6'aR,7'R,10'aR)-7',10'a-dimethyl-2'-pyridin-4-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-4'-yl] trifluoromethanesulfonate?
The IUPAC name of [(6'aR,7'R,10'aR)-7',10'a-dimethyl-2'-pyridin-4-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-4'-yl] trifluoromethanesulfonate (CID 153485437) is [(6'aR,7'R,10'aR)-7',10'a-dimethyl-2'-pyridin-4-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-4'-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(6'aR,7'R,10'aR)-7',10'a-dimethyl-2'-pyridin-4-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-4'-yl] trifluoromethanesulfonate?
The canonical SMILES for [(6'aR,7'R,10'aR)-7',10'a-dimethyl-2'-pyridin-4-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-4'-yl] trifluoromethanesulfonate is C[C@@H]1[C@H]2CCc3c(OS(=O)(=O)C(F)(F)F)nc(-c4ccncc4)nc3[C@]2(C)CCC12OCCO2.
What is the InChIKey of [(6'aR,7'R,10'aR)-7',10'a-dimethyl-2'-pyridin-4-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-4'-yl] trifluoromethanesulfonate?
The InChIKey is CIYZGCCNAREJIW-OWDMVUQNSA-N. The full InChI is InChI=1S/C22H24F3N3O5S/c1-13-16-4-3-15-17(20(16,2)7-8-21(13)31-11-12-32-21)27-18(14-5-9-26-10-6-14)28-19(15)33-34(29,30)22(23,24)25/h5-6,9-10,13,16H,3-4,7-8,11-12H2,1-2H3/t13-,16-,20-/m1/s1.
What are the key properties of [(6'aR,7'R,10'aR)-7',10'a-dimethyl-2'-pyridin-4-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-4'-yl] trifluoromethanesulfonate?
[(6'aR,7'R,10'aR)-7',10'a-dimethyl-2'-pyridin-4-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-4'-yl] trifluoromethanesulfonate has a molecular weight of 499.51 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(6'aR,7'R,10'aR)-7',10'a-dimethyl-2'-pyridin-4-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-4'-yl] trifluoromethanesulfonate is sourced from PubChem (CID 153485437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).