3-(1,4-dioxaspiro[4.5]decan-3-yl)-6-methylisoquinoline

C18H21NO2 — CID 155547864

IUPAC3-(1,4-dioxaspiro[4.5]decan-3-yl)-6-methylisoquinoline
SMILESCc1ccc2cnc(C3COC4(CCCCC4)O3)cc2c1
InChIInChI=1S/C18H21NO2/c1-13-5-6-14-11-19-16(10-15(14)9-13)17-12-20-18(21-17)7-3-2-4-8-18/h5-6,9-11,17H,2-4,7-8,12H2,1H3
InChIKeySJCJIKVTPOBFKV-UHFFFAOYSA-N
MW283.37 g/mol
LogP4.29
Rot. Bonds1

About 3-(1,4-dioxaspiro[4.5]decan-3-yl)-6-methylisoquinoline

3-(1,4-dioxaspiro[4.5]decan-3-yl)-6-methylisoquinoline (PubChem CID 155547864) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 3-(1,4-dioxaspiro[4.5]decan-3-yl)-6-methylisoquinoline.

Molecular Properties

Compound Name3-(1,4-dioxaspiro[4.5]decan-3-yl)-6-methylisoquinoline
PubChem CID155547864
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name3-(1,4-dioxaspiro[4.5]decan-3-yl)-6-methylisoquinoline
SMILESCc1ccc2cnc(C3COC4(CCCCC4)O3)cc2c1
InChIInChI=1S/C18H21NO2/c1-13-5-6-14-11-19-16(10-15(14)9-13)17-12-20-18(21-17)7-3-2-4-8-18/h5-6,9-11,17H,2-4,7-8,12H2,1H3
InChIKeySJCJIKVTPOBFKV-UHFFFAOYSA-N
XLogP4.29
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 54.29
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)-6-methylisoquinoline?
The IUPAC name of 3-(1,4-dioxaspiro[4.5]decan-3-yl)-6-methylisoquinoline (CID 155547864) is 3-(1,4-dioxaspiro[4.5]decan-3-yl)-6-methylisoquinoline.
What is the SMILES notation for 3-(1,4-dioxaspiro[4.5]decan-3-yl)-6-methylisoquinoline?
The canonical SMILES for 3-(1,4-dioxaspiro[4.5]decan-3-yl)-6-methylisoquinoline is Cc1ccc2cnc(C3COC4(CCCCC4)O3)cc2c1.
What is the InChIKey of 3-(1,4-dioxaspiro[4.5]decan-3-yl)-6-methylisoquinoline?
The InChIKey is SJCJIKVTPOBFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-13-5-6-14-11-19-16(10-15(14)9-13)17-12-20-18(21-17)7-3-2-4-8-18/h5-6,9-11,17H,2-4,7-8,12H2,1H3.
What are the key properties of 3-(1,4-dioxaspiro[4.5]decan-3-yl)-6-methylisoquinoline?
3-(1,4-dioxaspiro[4.5]decan-3-yl)-6-methylisoquinoline has a molecular weight of 283.37 g/mol, XLogP of 4.29, 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)-6-methylisoquinoline is sourced from PubChem (CID 155547864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).