3-(1,4-dioxaspiro[4.5]decan-3-yl)isoquinoline

C17H19NO2 — CID 155530748

IUPAC3-(1,4-dioxaspiro[4.5]decan-3-yl)isoquinoline
SMILESc1ccc2cc(C3COC4(CCCCC4)O3)ncc2c1
InChIInChI=1S/C17H19NO2/c1-4-8-17(9-5-1)19-12-16(20-17)15-10-13-6-2-3-7-14(13)11-18-15/h2-3,6-7,10-11,16H,1,4-5,8-9,12H2
InChIKeyIKEVLZIOKPGVOE-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.98
Rot. Bonds1

About 3-(1,4-dioxaspiro[4.5]decan-3-yl)isoquinoline

3-(1,4-dioxaspiro[4.5]decan-3-yl)isoquinoline (PubChem CID 155530748) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 3-(1,4-dioxaspiro[4.5]decan-3-yl)isoquinoline.

Molecular Properties

Compound Name3-(1,4-dioxaspiro[4.5]decan-3-yl)isoquinoline
PubChem CID155530748
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name3-(1,4-dioxaspiro[4.5]decan-3-yl)isoquinoline
SMILESc1ccc2cc(C3COC4(CCCCC4)O3)ncc2c1
InChIInChI=1S/C17H19NO2/c1-4-8-17(9-5-1)19-12-16(20-17)15-10-13-6-2-3-7-14(13)11-18-15/h2-3,6-7,10-11,16H,1,4-5,8-9,12H2
InChIKeyIKEVLZIOKPGVOE-UHFFFAOYSA-N
XLogP3.98
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxaspiro[4.5]decan-3-yl)isoquinoline?
The IUPAC name of 3-(1,4-dioxaspiro[4.5]decan-3-yl)isoquinoline (CID 155530748) is 3-(1,4-dioxaspiro[4.5]decan-3-yl)isoquinoline.
What is the SMILES notation for 3-(1,4-dioxaspiro[4.5]decan-3-yl)isoquinoline?
The canonical SMILES for 3-(1,4-dioxaspiro[4.5]decan-3-yl)isoquinoline is c1ccc2cc(C3COC4(CCCCC4)O3)ncc2c1.
What is the InChIKey of 3-(1,4-dioxaspiro[4.5]decan-3-yl)isoquinoline?
The InChIKey is IKEVLZIOKPGVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-4-8-17(9-5-1)19-12-16(20-17)15-10-13-6-2-3-7-14(13)11-18-15/h2-3,6-7,10-11,16H,1,4-5,8-9,12H2.
What are the key properties of 3-(1,4-dioxaspiro[4.5]decan-3-yl)isoquinoline?
3-(1,4-dioxaspiro[4.5]decan-3-yl)isoquinoline has a molecular weight of 269.34 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxaspiro[4.5]decan-3-yl)isoquinoline is sourced from PubChem (CID 155530748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).