N,N-dimethyl-3-[4-[(6-phenylisoquinolin-7-yl)oxymethyl]piperidin-1-yl]sulfonylpropan-1-amine

C26H33N3O3S — CID 42618159

IUPACN,N-dimethyl-3-[4-[(6-phenylisoquinolin-7-yl)oxymethyl]piperidin-1-yl]sulfonylpropan-1-amine
SMILESCN(C)CCCS(=O)(=O)N1CCC(COc2cc3cnccc3cc2-c2ccccc2)CC1
InChIInChI=1S/C26H33N3O3S/c1-28(2)13-6-16-33(30,31)29-14-10-21(11-15-29)20-32-26-18-24-19-27-12-9-23(24)17-25(26)22-7-4-3-5-8-22/h3-5,7-9,12,17-19,21H,6,10-11,13-16,20H2,1-2H3
InChIKeyGDUODBBMCQZPOW-UHFFFAOYSA-N
MW467.64 g/mol
LogP4.27
Rot. Bonds9

About N,N-dimethyl-3-[4-[(6-phenylisoquinolin-7-yl)oxymethyl]piperidin-1-yl]sulfonylpropan-1-amine

N,N-dimethyl-3-[4-[(6-phenylisoquinolin-7-yl)oxymethyl]piperidin-1-yl]sulfonylpropan-1-amine (PubChem CID 42618159) has the molecular formula C26H33N3O3S and a molecular weight of 467.64 g/mol. Its IUPAC name is N,N-dimethyl-3-[4-[(6-phenylisoquinolin-7-yl)oxymethyl]piperidin-1-yl]sulfonylpropan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[4-[(6-phenylisoquinolin-7-yl)oxymethyl]piperidin-1-yl]sulfonylpropan-1-amine
PubChem CID42618159
Molecular FormulaC26H33N3O3S
Molecular Weight467.64 g/mol
Exact Mass467.22
IUPAC NameN,N-dimethyl-3-[4-[(6-phenylisoquinolin-7-yl)oxymethyl]piperidin-1-yl]sulfonylpropan-1-amine
SMILESCN(C)CCCS(=O)(=O)N1CCC(COc2cc3cnccc3cc2-c2ccccc2)CC1
InChIInChI=1S/C26H33N3O3S/c1-28(2)13-6-16-33(30,31)29-14-10-21(11-15-29)20-32-26-18-24-19-27-12-9-23(24)17-25(26)22-7-4-3-5-8-22/h3-5,7-9,12,17-19,21H,6,10-11,13-16,20H2,1-2H3
InChIKeyGDUODBBMCQZPOW-UHFFFAOYSA-N
XLogP4.27
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.64
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[4-[(6-phenylisoquinolin-7-yl)oxymethyl]piperidin-1-yl]sulfonylpropan-1-amine?
The IUPAC name of N,N-dimethyl-3-[4-[(6-phenylisoquinolin-7-yl)oxymethyl]piperidin-1-yl]sulfonylpropan-1-amine (CID 42618159) is N,N-dimethyl-3-[4-[(6-phenylisoquinolin-7-yl)oxymethyl]piperidin-1-yl]sulfonylpropan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-[4-[(6-phenylisoquinolin-7-yl)oxymethyl]piperidin-1-yl]sulfonylpropan-1-amine?
The canonical SMILES for N,N-dimethyl-3-[4-[(6-phenylisoquinolin-7-yl)oxymethyl]piperidin-1-yl]sulfonylpropan-1-amine is CN(C)CCCS(=O)(=O)N1CCC(COc2cc3cnccc3cc2-c2ccccc2)CC1.
What is the InChIKey of N,N-dimethyl-3-[4-[(6-phenylisoquinolin-7-yl)oxymethyl]piperidin-1-yl]sulfonylpropan-1-amine?
The InChIKey is GDUODBBMCQZPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3S/c1-28(2)13-6-16-33(30,31)29-14-10-21(11-15-29)20-32-26-18-24-19-27-12-9-23(24)17-25(26)22-7-4-3-5-8-22/h3-5,7-9,12,17-19,21H,6,10-11,13-16,20H2,1-2H3.
What are the key properties of N,N-dimethyl-3-[4-[(6-phenylisoquinolin-7-yl)oxymethyl]piperidin-1-yl]sulfonylpropan-1-amine?
N,N-dimethyl-3-[4-[(6-phenylisoquinolin-7-yl)oxymethyl]piperidin-1-yl]sulfonylpropan-1-amine has a molecular weight of 467.64 g/mol, XLogP of 4.27, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[4-[(6-phenylisoquinolin-7-yl)oxymethyl]piperidin-1-yl]sulfonylpropan-1-amine is sourced from PubChem (CID 42618159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).