2-[5-[4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidin-1-yl]tetrazol-2-yl]ethanamine

C21H33N7O3S — CID 59158967

IUPAC2-[5-[4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidin-1-yl]tetrazol-2-yl]ethanamine
SMILESCS(=O)(=O)N1CCc2cc(OCCCC3CCN(c4nnn(CCN)n4)CC3)ccc2C1
InChIInChI=1S/C21H33N7O3S/c1-32(29,30)27-12-8-18-15-20(5-4-19(18)16-27)31-14-2-3-17-6-10-26(11-7-17)21-23-25-28(24-21)13-9-22/h4-5,15,17H,2-3,6-14,16,22H2,1H3
InChIKeyGRMXCOJIRKRLML-UHFFFAOYSA-N
MW463.61 g/mol
LogP1.03
Rot. Bonds9

About 2-[5-[4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidin-1-yl]tetrazol-2-yl]ethanamine

2-[5-[4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidin-1-yl]tetrazol-2-yl]ethanamine (PubChem CID 59158967) has the molecular formula C21H33N7O3S and a molecular weight of 463.61 g/mol. Its IUPAC name is 2-[5-[4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidin-1-yl]tetrazol-2-yl]ethanamine.

Molecular Properties

Compound Name2-[5-[4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidin-1-yl]tetrazol-2-yl]ethanamine
PubChem CID59158967
Molecular FormulaC21H33N7O3S
Molecular Weight463.61 g/mol
Exact Mass463.24
IUPAC Name2-[5-[4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidin-1-yl]tetrazol-2-yl]ethanamine
SMILESCS(=O)(=O)N1CCc2cc(OCCCC3CCN(c4nnn(CCN)n4)CC3)ccc2C1
InChIInChI=1S/C21H33N7O3S/c1-32(29,30)27-12-8-18-15-20(5-4-19(18)16-27)31-14-2-3-17-6-10-26(11-7-17)21-23-25-28(24-21)13-9-22/h4-5,15,17H,2-3,6-14,16,22H2,1H3
InChIKeyGRMXCOJIRKRLML-UHFFFAOYSA-N
XLogP1.03
TPSA119.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 2-[5-[4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidin-1-yl]tetrazol-2-yl]ethanamine?
The IUPAC name of 2-[5-[4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidin-1-yl]tetrazol-2-yl]ethanamine (CID 59158967) is 2-[5-[4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidin-1-yl]tetrazol-2-yl]ethanamine.
What is the SMILES notation for 2-[5-[4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidin-1-yl]tetrazol-2-yl]ethanamine?
The canonical SMILES for 2-[5-[4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidin-1-yl]tetrazol-2-yl]ethanamine is CS(=O)(=O)N1CCc2cc(OCCCC3CCN(c4nnn(CCN)n4)CC3)ccc2C1.
What is the InChIKey of 2-[5-[4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidin-1-yl]tetrazol-2-yl]ethanamine?
The InChIKey is GRMXCOJIRKRLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7O3S/c1-32(29,30)27-12-8-18-15-20(5-4-19(18)16-27)31-14-2-3-17-6-10-26(11-7-17)21-23-25-28(24-21)13-9-22/h4-5,15,17H,2-3,6-14,16,22H2,1H3.
What are the key properties of 2-[5-[4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidin-1-yl]tetrazol-2-yl]ethanamine?
2-[5-[4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidin-1-yl]tetrazol-2-yl]ethanamine has a molecular weight of 463.61 g/mol, XLogP of 1.03, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidin-1-yl]tetrazol-2-yl]ethanamine is sourced from PubChem (CID 59158967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).