2-[2-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-4,4-dimethyl-1,3-dihydroisoquinoline

C21H31NO2 — CID 18685805

IUPAC2-[2-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-4,4-dimethyl-1,3-dihydroisoquinoline
SMILESCC1(C)CN(CCC2CCC3(CC2)OCCO3)Cc2ccccc21
InChIInChI=1S/C21H31NO2/c1-20(2)16-22(15-18-5-3-4-6-19(18)20)12-9-17-7-10-21(11-8-17)23-13-14-24-21/h3-6,17H,7-16H2,1-2H3
InChIKeyPWTSDGSNEKGXPY-UHFFFAOYSA-N
MW329.48 g/mol
LogP4.10
Rot. Bonds3

About 2-[2-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-4,4-dimethyl-1,3-dihydroisoquinoline

2-[2-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-4,4-dimethyl-1,3-dihydroisoquinoline (PubChem CID 18685805) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is 2-[2-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-4,4-dimethyl-1,3-dihydroisoquinoline.

Molecular Properties

Compound Name2-[2-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-4,4-dimethyl-1,3-dihydroisoquinoline
PubChem CID18685805
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name2-[2-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-4,4-dimethyl-1,3-dihydroisoquinoline
SMILESCC1(C)CN(CCC2CCC3(CC2)OCCO3)Cc2ccccc21
InChIInChI=1S/C21H31NO2/c1-20(2)16-22(15-18-5-3-4-6-19(18)20)12-9-17-7-10-21(11-8-17)23-13-14-24-21/h3-6,17H,7-16H2,1-2H3
InChIKeyPWTSDGSNEKGXPY-UHFFFAOYSA-N
XLogP4.10
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-4,4-dimethyl-1,3-dihydroisoquinoline?
The IUPAC name of 2-[2-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-4,4-dimethyl-1,3-dihydroisoquinoline (CID 18685805) is 2-[2-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-4,4-dimethyl-1,3-dihydroisoquinoline.
What is the SMILES notation for 2-[2-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-4,4-dimethyl-1,3-dihydroisoquinoline?
The canonical SMILES for 2-[2-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-4,4-dimethyl-1,3-dihydroisoquinoline is CC1(C)CN(CCC2CCC3(CC2)OCCO3)Cc2ccccc21.
What is the InChIKey of 2-[2-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-4,4-dimethyl-1,3-dihydroisoquinoline?
The InChIKey is PWTSDGSNEKGXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO2/c1-20(2)16-22(15-18-5-3-4-6-19(18)20)12-9-17-7-10-21(11-8-17)23-13-14-24-21/h3-6,17H,7-16H2,1-2H3.
What are the key properties of 2-[2-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-4,4-dimethyl-1,3-dihydroisoquinoline?
2-[2-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-4,4-dimethyl-1,3-dihydroisoquinoline has a molecular weight of 329.48 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-4,4-dimethyl-1,3-dihydroisoquinoline is sourced from PubChem (CID 18685805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).