6-[3-[3-(5-ethylpyrimidin-2-yl)oxyphenyl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline

C25H29N3O4S — CID 59158959

IUPAC6-[3-[3-(5-ethylpyrimidin-2-yl)oxyphenyl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCCc1cnc(Oc2cccc(CCCOc3ccc4c(c3)CCN(S(C)(=O)=O)C4)c2)nc1
InChIInChI=1S/C25H29N3O4S/c1-3-19-16-26-25(27-17-19)32-24-8-4-6-20(14-24)7-5-13-31-23-10-9-22-18-28(33(2,29)30)12-11-21(22)15-23/h4,6,8-10,14-17H,3,5,7,11-13,18H2,1-2H3
InChIKeyJDHLARPOHMAIMM-UHFFFAOYSA-N
MW467.59 g/mol
LogP4.16
Rot. Bonds9

About 6-[3-[3-(5-ethylpyrimidin-2-yl)oxyphenyl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline

6-[3-[3-(5-ethylpyrimidin-2-yl)oxyphenyl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 59158959) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is 6-[3-[3-(5-ethylpyrimidin-2-yl)oxyphenyl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6-[3-[3-(5-ethylpyrimidin-2-yl)oxyphenyl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID59158959
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC Name6-[3-[3-(5-ethylpyrimidin-2-yl)oxyphenyl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCCc1cnc(Oc2cccc(CCCOc3ccc4c(c3)CCN(S(C)(=O)=O)C4)c2)nc1
InChIInChI=1S/C25H29N3O4S/c1-3-19-16-26-25(27-17-19)32-24-8-4-6-20(14-24)7-5-13-31-23-10-9-22-18-28(33(2,29)30)12-11-21(22)15-23/h4,6,8-10,14-17H,3,5,7,11-13,18H2,1-2H3
InChIKeyJDHLARPOHMAIMM-UHFFFAOYSA-N
XLogP4.16
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.16
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 6-[3-[3-(5-ethylpyrimidin-2-yl)oxyphenyl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6-[3-[3-(5-ethylpyrimidin-2-yl)oxyphenyl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline (CID 59158959) is 6-[3-[3-(5-ethylpyrimidin-2-yl)oxyphenyl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6-[3-[3-(5-ethylpyrimidin-2-yl)oxyphenyl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6-[3-[3-(5-ethylpyrimidin-2-yl)oxyphenyl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline is CCc1cnc(Oc2cccc(CCCOc3ccc4c(c3)CCN(S(C)(=O)=O)C4)c2)nc1.
What is the InChIKey of 6-[3-[3-(5-ethylpyrimidin-2-yl)oxyphenyl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is JDHLARPOHMAIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-3-19-16-26-25(27-17-19)32-24-8-4-6-20(14-24)7-5-13-31-23-10-9-22-18-28(33(2,29)30)12-11-21(22)15-23/h4,6,8-10,14-17H,3,5,7,11-13,18H2,1-2H3.
What are the key properties of 6-[3-[3-(5-ethylpyrimidin-2-yl)oxyphenyl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
6-[3-[3-(5-ethylpyrimidin-2-yl)oxyphenyl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 467.59 g/mol, XLogP of 4.16, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[3-(5-ethylpyrimidin-2-yl)oxyphenyl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 59158959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).