5-[(R)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-hydroxymethyl]-2-(trifluoromethyl)benzonitrile

C35H45F3N2O3Si — CID 66761473

IUPAC5-[(R)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-hydroxymethyl]-2-(trifluoromethyl)benzonitrile
SMILESCC(C)c1nc2c(c(C3=CCOCC3)c1[C@H](O)c1ccc(C(F)(F)F)c(C#N)c1)[C@@H](O[Si](C)(C)C(C)(C)C)CC1(CCC1)C2
InChIInChI=1S/C35H45F3N2O3Si/c1-21(2)31-30(32(41)23-9-10-25(35(36,37)38)24(17-23)20-39)28(22-11-15-42-16-12-22)29-26(40-31)18-34(13-8-14-34)19-27(29)43-44(6,7)33(3,4)5/h9-11,17,21,27,32,41H,8,12-16,18-19H2,1-7H3/t27-,32+/m0/s1
InChIKeyHOKHXGVYRHGZEQ-QVWWMRLHSA-N
MW626.84 g/mol
LogP9.16
Rot. Bonds6

About 5-[(R)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-hydroxymethyl]-2-(trifluoromethyl)benzonitrile

5-[(R)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-hydroxymethyl]-2-(trifluoromethyl)benzonitrile (PubChem CID 66761473) has the molecular formula C35H45F3N2O3Si and a molecular weight of 626.84 g/mol. Its IUPAC name is 5-[(R)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-hydroxymethyl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-[(R)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-hydroxymethyl]-2-(trifluoromethyl)benzonitrile
PubChem CID66761473
Molecular FormulaC35H45F3N2O3Si
Molecular Weight626.84 g/mol
Exact Mass626.32
IUPAC Name5-[(R)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-hydroxymethyl]-2-(trifluoromethyl)benzonitrile
SMILESCC(C)c1nc2c(c(C3=CCOCC3)c1[C@H](O)c1ccc(C(F)(F)F)c(C#N)c1)[C@@H](O[Si](C)(C)C(C)(C)C)CC1(CCC1)C2
InChIInChI=1S/C35H45F3N2O3Si/c1-21(2)31-30(32(41)23-9-10-25(35(36,37)38)24(17-23)20-39)28(22-11-15-42-16-12-22)29-26(40-31)18-34(13-8-14-34)19-27(29)43-44(6,7)33(3,4)5/h9-11,17,21,27,32,41H,8,12-16,18-19H2,1-7H3/t27-,32+/m0/s1
InChIKeyHOKHXGVYRHGZEQ-QVWWMRLHSA-N
XLogP9.16
TPSA75.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.84
LogP ≤ 59.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(R)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-hydroxymethyl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-[(R)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-hydroxymethyl]-2-(trifluoromethyl)benzonitrile (CID 66761473) is 5-[(R)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-hydroxymethyl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-[(R)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-hydroxymethyl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-[(R)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-hydroxymethyl]-2-(trifluoromethyl)benzonitrile is CC(C)c1nc2c(c(C3=CCOCC3)c1[C@H](O)c1ccc(C(F)(F)F)c(C#N)c1)[C@@H](O[Si](C)(C)C(C)(C)C)CC1(CCC1)C2.
What is the InChIKey of 5-[(R)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-hydroxymethyl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is HOKHXGVYRHGZEQ-QVWWMRLHSA-N. The full InChI is InChI=1S/C35H45F3N2O3Si/c1-21(2)31-30(32(41)23-9-10-25(35(36,37)38)24(17-23)20-39)28(22-11-15-42-16-12-22)29-26(40-31)18-34(13-8-14-34)19-27(29)43-44(6,7)33(3,4)5/h9-11,17,21,27,32,41H,8,12-16,18-19H2,1-7H3/t27-,32+/m0/s1.
What are the key properties of 5-[(R)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-hydroxymethyl]-2-(trifluoromethyl)benzonitrile?
5-[(R)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-hydroxymethyl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 626.84 g/mol, XLogP of 9.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(R)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-hydroxymethyl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 66761473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).