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

C22H29ClN4O3S — CID 45275068

IUPAC6-[3-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCS(=O)(=O)N1CCc2cc(OCCCC3CCN(c4ccc(Cl)nn4)CC3)ccc2C1
InChIInChI=1S/C22H29ClN4O3S/c1-31(28,29)27-13-10-18-15-20(5-4-19(18)16-27)30-14-2-3-17-8-11-26(12-9-17)22-7-6-21(23)24-25-22/h4-7,15,17H,2-3,8-14,16H2,1H3
InChIKeyJIGIZPSIUFHLLQ-UHFFFAOYSA-N
MW465.02 g/mol
LogP3.52
Rot. Bonds7

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

6-[3-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 45275068) has the molecular formula C22H29ClN4O3S and a molecular weight of 465.02 g/mol. Its IUPAC name is 6-[3-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6-[3-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID45275068
Molecular FormulaC22H29ClN4O3S
Molecular Weight465.02 g/mol
Exact Mass464.16
IUPAC Name6-[3-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCS(=O)(=O)N1CCc2cc(OCCCC3CCN(c4ccc(Cl)nn4)CC3)ccc2C1
InChIInChI=1S/C22H29ClN4O3S/c1-31(28,29)27-13-10-18-15-20(5-4-19(18)16-27)30-14-2-3-17-8-11-26(12-9-17)22-7-6-21(23)24-25-22/h4-7,15,17H,2-3,8-14,16H2,1H3
InChIKeyJIGIZPSIUFHLLQ-UHFFFAOYSA-N
XLogP3.52
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.02
LogP ≤ 53.52
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-chloropyridazin-3-yl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6-[3-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline (CID 45275068) is 6-[3-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6-[3-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6-[3-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline is CS(=O)(=O)N1CCc2cc(OCCCC3CCN(c4ccc(Cl)nn4)CC3)ccc2C1.
What is the InChIKey of 6-[3-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is JIGIZPSIUFHLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O3S/c1-31(28,29)27-13-10-18-15-20(5-4-19(18)16-27)30-14-2-3-17-8-11-26(12-9-17)22-7-6-21(23)24-25-22/h4-7,15,17H,2-3,8-14,16H2,1H3.
What are the key properties of 6-[3-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
6-[3-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 465.02 g/mol, XLogP of 3.52, 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-chloropyridazin-3-yl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 45275068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).