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

C26H38N4O3S — CID 45275293

IUPAC6-[3-[1-(6-tert-butylpyridazin-3-yl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCC(C)(C)c1ccc(N2CCC(CCCOc3ccc4c(c3)CCN(S(C)(=O)=O)C4)CC2)nn1
InChIInChI=1S/C26H38N4O3S/c1-26(2,3)24-9-10-25(28-27-24)29-14-11-20(12-15-29)6-5-17-33-23-8-7-22-19-30(34(4,31)32)16-13-21(22)18-23/h7-10,18,20H,5-6,11-17,19H2,1-4H3
InChIKeyXTBMQUQQPIVFOA-UHFFFAOYSA-N
MW486.68 g/mol
LogP4.17
Rot. Bonds7

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

6-[3-[1-(6-tert-butylpyridazin-3-yl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 45275293) has the molecular formula C26H38N4O3S and a molecular weight of 486.68 g/mol. Its IUPAC name is 6-[3-[1-(6-tert-butylpyridazin-3-yl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6-[3-[1-(6-tert-butylpyridazin-3-yl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID45275293
Molecular FormulaC26H38N4O3S
Molecular Weight486.68 g/mol
Exact Mass486.27
IUPAC Name6-[3-[1-(6-tert-butylpyridazin-3-yl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCC(C)(C)c1ccc(N2CCC(CCCOc3ccc4c(c3)CCN(S(C)(=O)=O)C4)CC2)nn1
InChIInChI=1S/C26H38N4O3S/c1-26(2,3)24-9-10-25(28-27-24)29-14-11-20(12-15-29)6-5-17-33-23-8-7-22-19-30(34(4,31)32)16-13-21(22)18-23/h7-10,18,20H,5-6,11-17,19H2,1-4H3
InChIKeyXTBMQUQQPIVFOA-UHFFFAOYSA-N
XLogP4.17
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.68
LogP ≤ 54.17
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-[1-(6-tert-butylpyridazin-3-yl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6-[3-[1-(6-tert-butylpyridazin-3-yl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline (CID 45275293) is 6-[3-[1-(6-tert-butylpyridazin-3-yl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6-[3-[1-(6-tert-butylpyridazin-3-yl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6-[3-[1-(6-tert-butylpyridazin-3-yl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline is CC(C)(C)c1ccc(N2CCC(CCCOc3ccc4c(c3)CCN(S(C)(=O)=O)C4)CC2)nn1.
What is the InChIKey of 6-[3-[1-(6-tert-butylpyridazin-3-yl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is XTBMQUQQPIVFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O3S/c1-26(2,3)24-9-10-25(28-27-24)29-14-11-20(12-15-29)6-5-17-33-23-8-7-22-19-30(34(4,31)32)16-13-21(22)18-23/h7-10,18,20H,5-6,11-17,19H2,1-4H3.
What are the key properties of 6-[3-[1-(6-tert-butylpyridazin-3-yl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
6-[3-[1-(6-tert-butylpyridazin-3-yl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 486.68 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[1-(6-tert-butylpyridazin-3-yl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 45275293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).