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

C23H30FN3O3S — CID 45275408

IUPAC6-[3-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCS(=O)(=O)N1CCc2cc(OCCCC3CCN(c4ccc(F)cn4)CC3)ccc2C1
InChIInChI=1S/C23H30FN3O3S/c1-31(28,29)27-13-10-19-15-22(6-4-20(19)17-27)30-14-2-3-18-8-11-26(12-9-18)23-7-5-21(24)16-25-23/h4-7,15-16,18H,2-3,8-14,17H2,1H3
InChIKeyLRGNOXJMYKJOPL-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.61
Rot. Bonds7

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

6-[3-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 45275408) has the molecular formula C23H30FN3O3S and a molecular weight of 447.58 g/mol. Its IUPAC name is 6-[3-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6-[3-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID45275408
Molecular FormulaC23H30FN3O3S
Molecular Weight447.58 g/mol
Exact Mass447.20
IUPAC Name6-[3-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCS(=O)(=O)N1CCc2cc(OCCCC3CCN(c4ccc(F)cn4)CC3)ccc2C1
InChIInChI=1S/C23H30FN3O3S/c1-31(28,29)27-13-10-19-15-22(6-4-20(19)17-27)30-14-2-3-18-8-11-26(12-9-18)23-7-5-21(24)16-25-23/h4-7,15-16,18H,2-3,8-14,17H2,1H3
InChIKeyLRGNOXJMYKJOPL-UHFFFAOYSA-N
XLogP3.61
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(5-fluoro-2-pyridinyl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6-[3-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline (CID 45275408) is 6-[3-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6-[3-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6-[3-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline is CS(=O)(=O)N1CCc2cc(OCCCC3CCN(c4ccc(F)cn4)CC3)ccc2C1.
What is the InChIKey of 6-[3-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is LRGNOXJMYKJOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O3S/c1-31(28,29)27-13-10-19-15-22(6-4-20(19)17-27)30-14-2-3-18-8-11-26(12-9-18)23-7-5-21(24)16-25-23/h4-7,15-16,18H,2-3,8-14,17H2,1H3.
What are the key properties of 6-[3-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
6-[3-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 447.58 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 45275408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).