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

C23H32N4O4S — CID 45275297

IUPAC6-[3-[1-(2-methoxypyrimidin-5-yl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1ncc(N2CCC(CCCOc3ccc4c(c3)CCN(S(C)(=O)=O)C4)CC2)cn1
InChIInChI=1S/C23H32N4O4S/c1-30-23-24-15-21(16-25-23)26-10-7-18(8-11-26)4-3-13-31-22-6-5-20-17-27(32(2,28)29)12-9-19(20)14-22/h5-6,14-16,18H,3-4,7-13,17H2,1-2H3
InChIKeyXGUKMWBQQAAQOY-UHFFFAOYSA-N
MW460.60 g/mol
LogP2.88
Rot. Bonds8

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

6-[3-[1-(2-methoxypyrimidin-5-yl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 45275297) has the molecular formula C23H32N4O4S and a molecular weight of 460.60 g/mol. Its IUPAC name is 6-[3-[1-(2-methoxypyrimidin-5-yl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6-[3-[1-(2-methoxypyrimidin-5-yl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID45275297
Molecular FormulaC23H32N4O4S
Molecular Weight460.60 g/mol
Exact Mass460.21
IUPAC Name6-[3-[1-(2-methoxypyrimidin-5-yl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1ncc(N2CCC(CCCOc3ccc4c(c3)CCN(S(C)(=O)=O)C4)CC2)cn1
InChIInChI=1S/C23H32N4O4S/c1-30-23-24-15-21(16-25-23)26-10-7-18(8-11-26)4-3-13-31-22-6-5-20-17-27(32(2,28)29)12-9-19(20)14-22/h5-6,14-16,18H,3-4,7-13,17H2,1-2H3
InChIKeyXGUKMWBQQAAQOY-UHFFFAOYSA-N
XLogP2.88
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 52.88
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-[1-(2-methoxypyrimidin-5-yl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6-[3-[1-(2-methoxypyrimidin-5-yl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline (CID 45275297) is 6-[3-[1-(2-methoxypyrimidin-5-yl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6-[3-[1-(2-methoxypyrimidin-5-yl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6-[3-[1-(2-methoxypyrimidin-5-yl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline is COc1ncc(N2CCC(CCCOc3ccc4c(c3)CCN(S(C)(=O)=O)C4)CC2)cn1.
What is the InChIKey of 6-[3-[1-(2-methoxypyrimidin-5-yl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is XGUKMWBQQAAQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4S/c1-30-23-24-15-21(16-25-23)26-10-7-18(8-11-26)4-3-13-31-22-6-5-20-17-27(32(2,28)29)12-9-19(20)14-22/h5-6,14-16,18H,3-4,7-13,17H2,1-2H3.
What are the key properties of 6-[3-[1-(2-methoxypyrimidin-5-yl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
6-[3-[1-(2-methoxypyrimidin-5-yl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 460.60 g/mol, XLogP of 2.88, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[1-(2-methoxypyrimidin-5-yl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 45275297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).