2-[[6-(3-ethylphenoxy)-2-pyridinyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

C25H28N2O3 — CID 11373099

IUPAC2-[[6-(3-ethylphenoxy)-2-pyridinyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCCc1cccc(Oc2cccc(CN3CCc4cc(OC)c(OC)cc4C3)n2)c1
InChIInChI=1S/C25H28N2O3/c1-4-18-7-5-9-22(13-18)30-25-10-6-8-21(26-25)17-27-12-11-19-14-23(28-2)24(29-3)15-20(19)16-27/h5-10,13-15H,4,11-12,16-17H2,1-3H3
InChIKeyXZJSJKRADGEBAP-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.01
Rot. Bonds7

About 2-[[6-(3-ethylphenoxy)-2-pyridinyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

2-[[6-(3-ethylphenoxy)-2-pyridinyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 11373099) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 2-[[6-(3-ethylphenoxy)-2-pyridinyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[[6-(3-ethylphenoxy)-2-pyridinyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
PubChem CID11373099
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name2-[[6-(3-ethylphenoxy)-2-pyridinyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCCc1cccc(Oc2cccc(CN3CCc4cc(OC)c(OC)cc4C3)n2)c1
InChIInChI=1S/C25H28N2O3/c1-4-18-7-5-9-22(13-18)30-25-10-6-8-21(26-25)17-27-12-11-19-14-23(28-2)24(29-3)15-20(19)16-27/h5-10,13-15H,4,11-12,16-17H2,1-3H3
InChIKeyXZJSJKRADGEBAP-UHFFFAOYSA-N
XLogP5.01
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3-ethylphenoxy)-2-pyridinyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[[6-(3-ethylphenoxy)-2-pyridinyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (CID 11373099) is 2-[[6-(3-ethylphenoxy)-2-pyridinyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[[6-(3-ethylphenoxy)-2-pyridinyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[[6-(3-ethylphenoxy)-2-pyridinyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is CCc1cccc(Oc2cccc(CN3CCc4cc(OC)c(OC)cc4C3)n2)c1.
What is the InChIKey of 2-[[6-(3-ethylphenoxy)-2-pyridinyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is XZJSJKRADGEBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-4-18-7-5-9-22(13-18)30-25-10-6-8-21(26-25)17-27-12-11-19-14-23(28-2)24(29-3)15-20(19)16-27/h5-10,13-15H,4,11-12,16-17H2,1-3H3.
What are the key properties of 2-[[6-(3-ethylphenoxy)-2-pyridinyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
2-[[6-(3-ethylphenoxy)-2-pyridinyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 404.51 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3-ethylphenoxy)-2-pyridinyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 11373099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).