2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C26H29F3N2O2 — CID 138478539

IUPAC2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESO=C(CC1(c2ccccn2)CCOC2(CCCC2)C1)N1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C26H29F3N2O2/c27-26(28,29)21-7-6-19-8-13-31(17-20(19)15-21)23(32)16-24(22-5-1-4-12-30-22)11-14-33-25(18-24)9-2-3-10-25/h1,4-7,12,15H,2-3,8-11,13-14,16-18H2
InChIKeyCTWNMALEIPBHCR-UHFFFAOYSA-N
MW458.52 g/mol
LogP5.44
Rot. Bonds3

About 2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 138478539) has the molecular formula C26H29F3N2O2 and a molecular weight of 458.52 g/mol. Its IUPAC name is 2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID138478539
Molecular FormulaC26H29F3N2O2
Molecular Weight458.52 g/mol
Exact Mass458.22
IUPAC Name2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESO=C(CC1(c2ccccn2)CCOC2(CCCC2)C1)N1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C26H29F3N2O2/c27-26(28,29)21-7-6-19-8-13-31(17-20(19)15-21)23(32)16-24(22-5-1-4-12-30-22)11-14-33-25(18-24)9-2-3-10-25/h1,4-7,12,15H,2-3,8-11,13-14,16-18H2
InChIKeyCTWNMALEIPBHCR-UHFFFAOYSA-N
XLogP5.44
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.52
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 138478539) is 2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is O=C(CC1(c2ccccn2)CCOC2(CCCC2)C1)N1CCc2ccc(C(F)(F)F)cc2C1.
What is the InChIKey of 2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is CTWNMALEIPBHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N2O2/c27-26(28,29)21-7-6-19-8-13-31(17-20(19)15-21)23(32)16-24(22-5-1-4-12-30-22)11-14-33-25(18-24)9-2-3-10-25/h1,4-7,12,15H,2-3,8-11,13-14,16-18H2.
What are the key properties of 2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 458.52 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 138478539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).