2-methylsulfonyl-6-[3-(3-pyrimidin-2-yloxyphenyl)propoxy]-3,4-dihydro-1H-isoquinoline

C23H25N3O4S — CID 59158912

IUPAC2-methylsulfonyl-6-[3-(3-pyrimidin-2-yloxyphenyl)propoxy]-3,4-dihydro-1H-isoquinoline
SMILESCS(=O)(=O)N1CCc2cc(OCCCc3cccc(Oc4ncccn4)c3)ccc2C1
InChIInChI=1S/C23H25N3O4S/c1-31(27,28)26-13-10-19-16-21(9-8-20(19)17-26)29-14-3-6-18-5-2-7-22(15-18)30-23-24-11-4-12-25-23/h2,4-5,7-9,11-12,15-16H,3,6,10,13-14,17H2,1H3
InChIKeyDGZKHDBEKMUXNL-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.60
Rot. Bonds8

About 2-methylsulfonyl-6-[3-(3-pyrimidin-2-yloxyphenyl)propoxy]-3,4-dihydro-1H-isoquinoline

2-methylsulfonyl-6-[3-(3-pyrimidin-2-yloxyphenyl)propoxy]-3,4-dihydro-1H-isoquinoline (PubChem CID 59158912) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-methylsulfonyl-6-[3-(3-pyrimidin-2-yloxyphenyl)propoxy]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-methylsulfonyl-6-[3-(3-pyrimidin-2-yloxyphenyl)propoxy]-3,4-dihydro-1H-isoquinoline
PubChem CID59158912
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name2-methylsulfonyl-6-[3-(3-pyrimidin-2-yloxyphenyl)propoxy]-3,4-dihydro-1H-isoquinoline
SMILESCS(=O)(=O)N1CCc2cc(OCCCc3cccc(Oc4ncccn4)c3)ccc2C1
InChIInChI=1S/C23H25N3O4S/c1-31(27,28)26-13-10-19-16-21(9-8-20(19)17-26)29-14-3-6-18-5-2-7-22(15-18)30-23-24-11-4-12-25-23/h2,4-5,7-9,11-12,15-16H,3,6,10,13-14,17H2,1H3
InChIKeyDGZKHDBEKMUXNL-UHFFFAOYSA-N
XLogP3.60
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-6-[3-(3-pyrimidin-2-yloxyphenyl)propoxy]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-methylsulfonyl-6-[3-(3-pyrimidin-2-yloxyphenyl)propoxy]-3,4-dihydro-1H-isoquinoline (CID 59158912) is 2-methylsulfonyl-6-[3-(3-pyrimidin-2-yloxyphenyl)propoxy]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-methylsulfonyl-6-[3-(3-pyrimidin-2-yloxyphenyl)propoxy]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-methylsulfonyl-6-[3-(3-pyrimidin-2-yloxyphenyl)propoxy]-3,4-dihydro-1H-isoquinoline is CS(=O)(=O)N1CCc2cc(OCCCc3cccc(Oc4ncccn4)c3)ccc2C1.
What is the InChIKey of 2-methylsulfonyl-6-[3-(3-pyrimidin-2-yloxyphenyl)propoxy]-3,4-dihydro-1H-isoquinoline?
The InChIKey is DGZKHDBEKMUXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-31(27,28)26-13-10-19-16-21(9-8-20(19)17-26)29-14-3-6-18-5-2-7-22(15-18)30-23-24-11-4-12-25-23/h2,4-5,7-9,11-12,15-16H,3,6,10,13-14,17H2,1H3.
What are the key properties of 2-methylsulfonyl-6-[3-(3-pyrimidin-2-yloxyphenyl)propoxy]-3,4-dihydro-1H-isoquinoline?
2-methylsulfonyl-6-[3-(3-pyrimidin-2-yloxyphenyl)propoxy]-3,4-dihydro-1H-isoquinoline has a molecular weight of 439.54 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-6-[3-(3-pyrimidin-2-yloxyphenyl)propoxy]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 59158912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).