2-methylsulfonyl-6-[3-(4-pyrimidin-5-yloxyphenyl)propoxy]-3,4-dihydro-1H-isoquinoline

C23H25N3O4S — CID 68540639

IUPAC2-methylsulfonyl-6-[3-(4-pyrimidin-5-yloxyphenyl)propoxy]-3,4-dihydro-1H-isoquinoline
SMILESCS(=O)(=O)N1CCc2cc(OCCCc3ccc(Oc4cncnc4)cc3)ccc2C1
InChIInChI=1S/C23H25N3O4S/c1-31(27,28)26-11-10-19-13-22(9-6-20(19)16-26)29-12-2-3-18-4-7-21(8-5-18)30-23-14-24-17-25-15-23/h4-9,13-15,17H,2-3,10-12,16H2,1H3
InChIKeyUNRNDWXPBXTPJY-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.60
Rot. Bonds8

About 2-methylsulfonyl-6-[3-(4-pyrimidin-5-yloxyphenyl)propoxy]-3,4-dihydro-1H-isoquinoline

2-methylsulfonyl-6-[3-(4-pyrimidin-5-yloxyphenyl)propoxy]-3,4-dihydro-1H-isoquinoline (PubChem CID 68540639) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-methylsulfonyl-6-[3-(4-pyrimidin-5-yloxyphenyl)propoxy]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-methylsulfonyl-6-[3-(4-pyrimidin-5-yloxyphenyl)propoxy]-3,4-dihydro-1H-isoquinoline
PubChem CID68540639
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name2-methylsulfonyl-6-[3-(4-pyrimidin-5-yloxyphenyl)propoxy]-3,4-dihydro-1H-isoquinoline
SMILESCS(=O)(=O)N1CCc2cc(OCCCc3ccc(Oc4cncnc4)cc3)ccc2C1
InChIInChI=1S/C23H25N3O4S/c1-31(27,28)26-11-10-19-13-22(9-6-20(19)16-26)29-12-2-3-18-4-7-21(8-5-18)30-23-14-24-17-25-15-23/h4-9,13-15,17H,2-3,10-12,16H2,1H3
InChIKeyUNRNDWXPBXTPJY-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-(4-pyrimidin-5-yloxyphenyl)propoxy]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-methylsulfonyl-6-[3-(4-pyrimidin-5-yloxyphenyl)propoxy]-3,4-dihydro-1H-isoquinoline (CID 68540639) is 2-methylsulfonyl-6-[3-(4-pyrimidin-5-yloxyphenyl)propoxy]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-methylsulfonyl-6-[3-(4-pyrimidin-5-yloxyphenyl)propoxy]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-methylsulfonyl-6-[3-(4-pyrimidin-5-yloxyphenyl)propoxy]-3,4-dihydro-1H-isoquinoline is CS(=O)(=O)N1CCc2cc(OCCCc3ccc(Oc4cncnc4)cc3)ccc2C1.
What is the InChIKey of 2-methylsulfonyl-6-[3-(4-pyrimidin-5-yloxyphenyl)propoxy]-3,4-dihydro-1H-isoquinoline?
The InChIKey is UNRNDWXPBXTPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-31(27,28)26-11-10-19-13-22(9-6-20(19)16-26)29-12-2-3-18-4-7-21(8-5-18)30-23-14-24-17-25-15-23/h4-9,13-15,17H,2-3,10-12,16H2,1H3.
What are the key properties of 2-methylsulfonyl-6-[3-(4-pyrimidin-5-yloxyphenyl)propoxy]-3,4-dihydro-1H-isoquinoline?
2-methylsulfonyl-6-[3-(4-pyrimidin-5-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-(4-pyrimidin-5-yloxyphenyl)propoxy]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 68540639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).