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

C24H27N3O5S — CID 59158954

IUPAC6-[3-[4-(4-methoxypyrimidin-2-yl)oxyphenyl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccnc(Oc2ccc(CCCOc3ccc4c(c3)CCN(S(C)(=O)=O)C4)cc2)n1
InChIInChI=1S/C24H27N3O5S/c1-30-23-11-13-25-24(26-23)32-21-8-5-18(6-9-21)4-3-15-31-22-10-7-20-17-27(33(2,28)29)14-12-19(20)16-22/h5-11,13,16H,3-4,12,14-15,17H2,1-2H3
InChIKeyALOYNIGJLQFXIR-UHFFFAOYSA-N
MW469.56 g/mol
LogP3.61
Rot. Bonds9

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

6-[3-[4-(4-methoxypyrimidin-2-yl)oxyphenyl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 59158954) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is 6-[3-[4-(4-methoxypyrimidin-2-yl)oxyphenyl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6-[3-[4-(4-methoxypyrimidin-2-yl)oxyphenyl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID59158954
Molecular FormulaC24H27N3O5S
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC Name6-[3-[4-(4-methoxypyrimidin-2-yl)oxyphenyl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccnc(Oc2ccc(CCCOc3ccc4c(c3)CCN(S(C)(=O)=O)C4)cc2)n1
InChIInChI=1S/C24H27N3O5S/c1-30-23-11-13-25-24(26-23)32-21-8-5-18(6-9-21)4-3-15-31-22-10-7-20-17-27(33(2,28)29)14-12-19(20)16-22/h5-11,13,16H,3-4,12,14-15,17H2,1-2H3
InChIKeyALOYNIGJLQFXIR-UHFFFAOYSA-N
XLogP3.61
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[4-(4-methoxypyrimidin-2-yl)oxyphenyl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6-[3-[4-(4-methoxypyrimidin-2-yl)oxyphenyl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline (CID 59158954) is 6-[3-[4-(4-methoxypyrimidin-2-yl)oxyphenyl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6-[3-[4-(4-methoxypyrimidin-2-yl)oxyphenyl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6-[3-[4-(4-methoxypyrimidin-2-yl)oxyphenyl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline is COc1ccnc(Oc2ccc(CCCOc3ccc4c(c3)CCN(S(C)(=O)=O)C4)cc2)n1.
What is the InChIKey of 6-[3-[4-(4-methoxypyrimidin-2-yl)oxyphenyl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is ALOYNIGJLQFXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5S/c1-30-23-11-13-25-24(26-23)32-21-8-5-18(6-9-21)4-3-15-31-22-10-7-20-17-27(33(2,28)29)14-12-19(20)16-22/h5-11,13,16H,3-4,12,14-15,17H2,1-2H3.
What are the key properties of 6-[3-[4-(4-methoxypyrimidin-2-yl)oxyphenyl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
6-[3-[4-(4-methoxypyrimidin-2-yl)oxyphenyl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 469.56 g/mol, XLogP of 3.61, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(4-methoxypyrimidin-2-yl)oxyphenyl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 59158954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).