2-[2-(1,3-dioxan-2-yl)ethyl]-1H-isoquinoline

C15H19NO2 — CID 70405025

IUPAC2-[2-(1,3-dioxan-2-yl)ethyl]-1H-isoquinoline
SMILESC1=CN(CCC2OCCCO2)Cc2ccccc21
InChIInChI=1S/C15H19NO2/c1-2-5-14-12-16(8-6-13(14)4-1)9-7-15-17-10-3-11-18-15/h1-2,4-6,8,15H,3,7,9-12H2
InChIKeyLVOMRZFDHPUXBE-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.63
Rot. Bonds3

About 2-[2-(1,3-dioxan-2-yl)ethyl]-1H-isoquinoline

2-[2-(1,3-dioxan-2-yl)ethyl]-1H-isoquinoline (PubChem CID 70405025) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 2-[2-(1,3-dioxan-2-yl)ethyl]-1H-isoquinoline.

Molecular Properties

Compound Name2-[2-(1,3-dioxan-2-yl)ethyl]-1H-isoquinoline
PubChem CID70405025
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name2-[2-(1,3-dioxan-2-yl)ethyl]-1H-isoquinoline
SMILESC1=CN(CCC2OCCCO2)Cc2ccccc21
InChIInChI=1S/C15H19NO2/c1-2-5-14-12-16(8-6-13(14)4-1)9-7-15-17-10-3-11-18-15/h1-2,4-6,8,15H,3,7,9-12H2
InChIKeyLVOMRZFDHPUXBE-UHFFFAOYSA-N
XLogP2.63
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-dioxan-2-yl)ethyl]-1H-isoquinoline?
The IUPAC name of 2-[2-(1,3-dioxan-2-yl)ethyl]-1H-isoquinoline (CID 70405025) is 2-[2-(1,3-dioxan-2-yl)ethyl]-1H-isoquinoline.
What is the SMILES notation for 2-[2-(1,3-dioxan-2-yl)ethyl]-1H-isoquinoline?
The canonical SMILES for 2-[2-(1,3-dioxan-2-yl)ethyl]-1H-isoquinoline is C1=CN(CCC2OCCCO2)Cc2ccccc21.
What is the InChIKey of 2-[2-(1,3-dioxan-2-yl)ethyl]-1H-isoquinoline?
The InChIKey is LVOMRZFDHPUXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-2-5-14-12-16(8-6-13(14)4-1)9-7-15-17-10-3-11-18-15/h1-2,4-6,8,15H,3,7,9-12H2.
What are the key properties of 2-[2-(1,3-dioxan-2-yl)ethyl]-1H-isoquinoline?
2-[2-(1,3-dioxan-2-yl)ethyl]-1H-isoquinoline has a molecular weight of 245.32 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-dioxan-2-yl)ethyl]-1H-isoquinoline is sourced from PubChem (CID 70405025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).