[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopentyl-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone

C34H46F3NO2Si — CID 72558979

IUPAC[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopentyl-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCC(C)c1nc2c(c(C3CCCC3)c1C(=O)c1ccc(C(F)(F)F)cc1)C(O[Si](C)(C)C(C)(C)C)CC1(CCC1)C2
InChIInChI=1S/C34H46F3NO2Si/c1-21(2)30-29(31(39)23-13-15-24(16-14-23)34(35,36)37)27(22-11-8-9-12-22)28-25(38-30)19-33(17-10-18-33)20-26(28)40-41(6,7)32(3,4)5/h13-16,21-22,26H,8-12,17-20H2,1-7H3
InChIKeyKKHDUZIDMCSKJQ-UHFFFAOYSA-N
MW585.83 g/mol
LogP10.29
Rot. Bonds6

About [5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopentyl-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone

[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopentyl-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 72558979) has the molecular formula C34H46F3NO2Si and a molecular weight of 585.83 g/mol. Its IUPAC name is [5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopentyl-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopentyl-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID72558979
Molecular FormulaC34H46F3NO2Si
Molecular Weight585.83 g/mol
Exact Mass585.32
IUPAC Name[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopentyl-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCC(C)c1nc2c(c(C3CCCC3)c1C(=O)c1ccc(C(F)(F)F)cc1)C(O[Si](C)(C)C(C)(C)C)CC1(CCC1)C2
InChIInChI=1S/C34H46F3NO2Si/c1-21(2)30-29(31(39)23-13-15-24(16-14-23)34(35,36)37)27(22-11-8-9-12-22)28-25(38-30)19-33(17-10-18-33)20-26(28)40-41(6,7)32(3,4)5/h13-16,21-22,26H,8-12,17-20H2,1-7H3
InChIKeyKKHDUZIDMCSKJQ-UHFFFAOYSA-N
XLogP10.29
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.83
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopentyl-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopentyl-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 72558979) is [5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopentyl-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopentyl-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopentyl-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone is CC(C)c1nc2c(c(C3CCCC3)c1C(=O)c1ccc(C(F)(F)F)cc1)C(O[Si](C)(C)C(C)(C)C)CC1(CCC1)C2.
What is the InChIKey of [5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopentyl-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is KKHDUZIDMCSKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46F3NO2Si/c1-21(2)30-29(31(39)23-13-15-24(16-14-23)34(35,36)37)27(22-11-8-9-12-22)28-25(38-30)19-33(17-10-18-33)20-26(28)40-41(6,7)32(3,4)5/h13-16,21-22,26H,8-12,17-20H2,1-7H3.
What are the key properties of [5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopentyl-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopentyl-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 585.83 g/mol, XLogP of 10.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopentyl-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 72558979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).