CID 53467754

C29H33F3N2O5 — CID 53467754

IUPAC—
SMILESO[C@H]1CC2(CCC2)[C@@H](O)c2nc(C3CCOCC3)c3c(c21)C1(CCOCC1)O[C@@H]3c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C29H33F3N2O5/c30-29(31,32)17-2-3-18(33-15-17)25-21-22(28(39-25)8-12-38-13-9-28)20-19(35)14-27(6-1-7-27)26(36)24(20)34-23(21)16-4-10-37-11-5-16/h2-3,15-16,19,25-26,35-36H,1,4-14H2/t19-,25+,26-/m0/s1
InChIKeyTXDAWRZPENKEMZ-YZYNAAERSA-N
MW546.59 g/mol
LogP5.16
Rot. Bonds2

About CID 53467754

CID 53467754 (PubChem CID 53467754) has the molecular formula C29H33F3N2O5 and a molecular weight of 546.59 g/mol.

Molecular Properties

Compound NameCID 53467754
PubChem CID53467754
Molecular FormulaC29H33F3N2O5
Molecular Weight546.59 g/mol
Exact Mass546.23
IUPAC Name—
SMILESO[C@H]1CC2(CCC2)[C@@H](O)c2nc(C3CCOCC3)c3c(c21)C1(CCOCC1)O[C@@H]3c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C29H33F3N2O5/c30-29(31,32)17-2-3-18(33-15-17)25-21-22(28(39-25)8-12-38-13-9-28)20-19(35)14-27(6-1-7-27)26(36)24(20)34-23(21)16-4-10-37-11-5-16/h2-3,15-16,19,25-26,35-36H,1,4-14H2/t19-,25+,26-/m0/s1
InChIKeyTXDAWRZPENKEMZ-YZYNAAERSA-N
XLogP5.16
TPSA93.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.59
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-tert-butylphenyl)-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-6,9-diol
CID 72679364
tert-butyl-[7,7-dimethyl-4-(oxan-4-yl)-3-[5-(trifluoromethyl)-2-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane
CID 77227929
[9-hydroxy-7,7-dimethyl-4-propan-2-yl-3-[5-(trifluoromethyl)-2-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-6-yl] acetate
CID 162589450
5-[6,9-dihydroxy-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-3-yl]-2-(trifluoromethyl)benzonitrile
CID 72679363
(3R,9S)-3-(4-tert-butylphenyl)-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol
CID 53469392
3-methyl-1-[4-propan-2-yl-3-[5-(trifluoromethyl)-2-pyridinyl]spiro[3H-furo[3,4-c]pyridine-1,4'-oxane]-7-yl]butan-1-ol
CID 123140178
(3S,9S)-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol
CID 53466663
CID 77227705
CID 77227705
(3R,9S)-4-cyclopentyl-7,7-dimethyl-3-[3-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol
CID 71275261
tert-butyl-[(3R,9S)-7,7-dimethyl-4-(oxan-4-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane
CID 66763175
tert-butyl-[(3R)-7,7-dimethyl-4-(oxan-4-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane
CID 162590709
[(3S,6S)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-9-hydroxy-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-6-yl] acetate
CID 163796841

Frequently Asked Questions

What is the IUPAC name of CID 53467754?
The IUPAC name of CID 53467754 (CID 53467754) is not available.
What is the SMILES notation for CID 53467754?
The canonical SMILES for CID 53467754 is O[C@H]1CC2(CCC2)[C@@H](O)c2nc(C3CCOCC3)c3c(c21)C1(CCOCC1)O[C@@H]3c1ccc(C(F)(F)F)cn1.
What is the InChIKey of CID 53467754?
The InChIKey is TXDAWRZPENKEMZ-YZYNAAERSA-N. The full InChI is InChI=1S/C29H33F3N2O5/c30-29(31,32)17-2-3-18(33-15-17)25-21-22(28(39-25)8-12-38-13-9-28)20-19(35)14-27(6-1-7-27)26(36)24(20)34-23(21)16-4-10-37-11-5-16/h2-3,15-16,19,25-26,35-36H,1,4-14H2/t19-,25+,26-/m0/s1.
What are the key properties of CID 53467754?
CID 53467754 has a molecular weight of 546.59 g/mol, XLogP of 5.16, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 53467754 is sourced from PubChem (CID 53467754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).