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

C18H21BrN2O3S — CID 59158848

IUPAC6-[3-(5-bromo-2-pyridinyl)propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCS(=O)(=O)N1CCc2cc(OCCCc3ccc(Br)cn3)ccc2C1
InChIInChI=1S/C18H21BrN2O3S/c1-25(22,23)21-9-8-14-11-18(7-4-15(14)13-21)24-10-2-3-17-6-5-16(19)12-20-17/h4-7,11-12H,2-3,8-10,13H2,1H3
InChIKeyCPRWVIPVYPAAPV-UHFFFAOYSA-N
MW425.35 g/mol
LogP3.17
Rot. Bonds6

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

6-[3-(5-bromo-2-pyridinyl)propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 59158848) has the molecular formula C18H21BrN2O3S and a molecular weight of 425.35 g/mol. Its IUPAC name is 6-[3-(5-bromo-2-pyridinyl)propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6-[3-(5-bromo-2-pyridinyl)propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID59158848
Molecular FormulaC18H21BrN2O3S
Molecular Weight425.35 g/mol
Exact Mass424.05
IUPAC Name6-[3-(5-bromo-2-pyridinyl)propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCS(=O)(=O)N1CCc2cc(OCCCc3ccc(Br)cn3)ccc2C1
InChIInChI=1S/C18H21BrN2O3S/c1-25(22,23)21-9-8-14-11-18(7-4-15(14)13-21)24-10-2-3-17-6-5-16(19)12-20-17/h4-7,11-12H,2-3,8-10,13H2,1H3
InChIKeyCPRWVIPVYPAAPV-UHFFFAOYSA-N
XLogP3.17
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.35
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(5-bromo-2-pyridinyl)propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6-[3-(5-bromo-2-pyridinyl)propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline (CID 59158848) is 6-[3-(5-bromo-2-pyridinyl)propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6-[3-(5-bromo-2-pyridinyl)propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6-[3-(5-bromo-2-pyridinyl)propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline is CS(=O)(=O)N1CCc2cc(OCCCc3ccc(Br)cn3)ccc2C1.
What is the InChIKey of 6-[3-(5-bromo-2-pyridinyl)propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is CPRWVIPVYPAAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O3S/c1-25(22,23)21-9-8-14-11-18(7-4-15(14)13-21)24-10-2-3-17-6-5-16(19)12-20-17/h4-7,11-12H,2-3,8-10,13H2,1H3.
What are the key properties of 6-[3-(5-bromo-2-pyridinyl)propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
6-[3-(5-bromo-2-pyridinyl)propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 425.35 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(5-bromo-2-pyridinyl)propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 59158848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).