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

C26H31F3N2O — CID 138478541

IUPAC2-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline
SMILESFC(F)(F)c1ccc2c(c1)CN(CCC1(c3ccccn3)CCOC3(CCCC3)C1)CC2
InChIInChI=1S/C26H31F3N2O/c27-26(28,29)22-7-6-20-8-14-31(18-21(20)17-22)15-11-24(23-5-1-4-13-30-23)12-16-32-25(19-24)9-2-3-10-25/h1,4-7,13,17H,2-3,8-12,14-16,18-19H2
InChIKeySESSWRHKKKIBND-UHFFFAOYSA-N
MW444.54 g/mol
LogP5.91
Rot. Bonds4

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

2-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 138478541) has the molecular formula C26H31F3N2O and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline
PubChem CID138478541
Molecular FormulaC26H31F3N2O
Molecular Weight444.54 g/mol
Exact Mass444.24
IUPAC Name2-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline
SMILESFC(F)(F)c1ccc2c(c1)CN(CCC1(c3ccccn3)CCOC3(CCCC3)C1)CC2
InChIInChI=1S/C26H31F3N2O/c27-26(28,29)22-7-6-20-8-14-31(18-21(20)17-22)15-11-24(23-5-1-4-13-30-23)12-16-32-25(19-24)9-2-3-10-25/h1,4-7,13,17H,2-3,8-12,14-16,18-19H2
InChIKeySESSWRHKKKIBND-UHFFFAOYSA-N
XLogP5.91
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline (CID 138478541) is 2-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline is FC(F)(F)c1ccc2c(c1)CN(CCC1(c3ccccn3)CCOC3(CCCC3)C1)CC2.
What is the InChIKey of 2-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is SESSWRHKKKIBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N2O/c27-26(28,29)22-7-6-20-8-14-31(18-21(20)17-22)15-11-24(23-5-1-4-13-30-23)12-16-32-25(19-24)9-2-3-10-25/h1,4-7,13,17H,2-3,8-12,14-16,18-19H2.
What are the key properties of 2-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline?
2-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 444.54 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 138478541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).