[(6R)-9-hydroxy-7,7-dimethyl-4-propan-2-yl-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-6-yl] acetate

C28H33F3N2O4 — CID 162560740

IUPAC[(6R)-9-hydroxy-7,7-dimethyl-4-propan-2-yl-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-6-yl] acetate
SMILESCC(=O)O[C@H]1c2nc(C(C)C)c3c(c2C(O)CC1(C)C)C1(CCCC1)OC3c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C28H33F3N2O4/c1-14(2)22-20-21(19-17(35)12-26(4,5)25(23(19)33-22)36-15(3)34)27(10-6-7-11-27)37-24(20)16-8-9-18(32-13-16)28(29,30)31/h8-9,13-14,17,24-25,35H,6-7,10-12H2,1-5H3/t17?,24?,25-/m0/s1
InChIKeyGZCPKEPLARSLMN-RIIRKCAYSA-N
MW518.58 g/mol
LogP6.58
Rot. Bonds3

About [(6R)-9-hydroxy-7,7-dimethyl-4-propan-2-yl-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-6-yl] acetate

[(6R)-9-hydroxy-7,7-dimethyl-4-propan-2-yl-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-6-yl] acetate (PubChem CID 162560740) has the molecular formula C28H33F3N2O4 and a molecular weight of 518.58 g/mol. Its IUPAC name is [(6R)-9-hydroxy-7,7-dimethyl-4-propan-2-yl-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-6-yl] acetate.

Molecular Properties

Compound Name[(6R)-9-hydroxy-7,7-dimethyl-4-propan-2-yl-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-6-yl] acetate
PubChem CID162560740
Molecular FormulaC28H33F3N2O4
Molecular Weight518.58 g/mol
Exact Mass518.24
IUPAC Name[(6R)-9-hydroxy-7,7-dimethyl-4-propan-2-yl-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-6-yl] acetate
SMILESCC(=O)O[C@H]1c2nc(C(C)C)c3c(c2C(O)CC1(C)C)C1(CCCC1)OC3c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C28H33F3N2O4/c1-14(2)22-20-21(19-17(35)12-26(4,5)25(23(19)33-22)36-15(3)34)27(10-6-7-11-27)37-24(20)16-8-9-18(32-13-16)28(29,30)31/h8-9,13-14,17,24-25,35H,6-7,10-12H2,1-5H3/t17?,24?,25-/m0/s1
InChIKeyGZCPKEPLARSLMN-RIIRKCAYSA-N
XLogP6.58
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.58
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(6R)-9-hydroxy-7,7-dimethyl-4-propan-2-yl-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-6-yl] acetate?
The IUPAC name of [(6R)-9-hydroxy-7,7-dimethyl-4-propan-2-yl-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-6-yl] acetate (CID 162560740) is [(6R)-9-hydroxy-7,7-dimethyl-4-propan-2-yl-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-6-yl] acetate.
What is the SMILES notation for [(6R)-9-hydroxy-7,7-dimethyl-4-propan-2-yl-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-6-yl] acetate?
The canonical SMILES for [(6R)-9-hydroxy-7,7-dimethyl-4-propan-2-yl-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-6-yl] acetate is CC(=O)O[C@H]1c2nc(C(C)C)c3c(c2C(O)CC1(C)C)C1(CCCC1)OC3c1ccc(C(F)(F)F)nc1.
What is the InChIKey of [(6R)-9-hydroxy-7,7-dimethyl-4-propan-2-yl-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-6-yl] acetate?
The InChIKey is GZCPKEPLARSLMN-RIIRKCAYSA-N. The full InChI is InChI=1S/C28H33F3N2O4/c1-14(2)22-20-21(19-17(35)12-26(4,5)25(23(19)33-22)36-15(3)34)27(10-6-7-11-27)37-24(20)16-8-9-18(32-13-16)28(29,30)31/h8-9,13-14,17,24-25,35H,6-7,10-12H2,1-5H3/t17?,24?,25-/m0/s1.
What are the key properties of [(6R)-9-hydroxy-7,7-dimethyl-4-propan-2-yl-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-6-yl] acetate?
[(6R)-9-hydroxy-7,7-dimethyl-4-propan-2-yl-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-6-yl] acetate has a molecular weight of 518.58 g/mol, XLogP of 6.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-9-hydroxy-7,7-dimethyl-4-propan-2-yl-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-6-yl] acetate is sourced from PubChem (CID 162560740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).