N-[[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]methyl]methanesulfonamide

C22H26N4O2S — CID 46888737

IUPACN-[[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]methyl]methanesulfonamide
SMILESCN(Cc1ncc2ccccc2c1CNS(C)(=O)=O)[C@H]1CCCc2cccnc21
InChIInChI=1S/C22H26N4O2S/c1-26(21-11-5-8-16-9-6-12-23-22(16)21)15-20-19(14-25-29(2,27)28)18-10-4-3-7-17(18)13-24-20/h3-4,6-7,9-10,12-13,21,25H,5,8,11,14-15H2,1-2H3/t21-/m0/s1
InChIKeyCDWIAUKEAXDMGL-NRFANRHFSA-N
MW410.54 g/mol
LogP3.19
Rot. Bonds6

About N-[[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]methyl]methanesulfonamide

N-[[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]methyl]methanesulfonamide (PubChem CID 46888737) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is N-[[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]methyl]methanesulfonamide
PubChem CID46888737
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC NameN-[[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]methyl]methanesulfonamide
SMILESCN(Cc1ncc2ccccc2c1CNS(C)(=O)=O)[C@H]1CCCc2cccnc21
InChIInChI=1S/C22H26N4O2S/c1-26(21-11-5-8-16-9-6-12-23-22(16)21)15-20-19(14-25-29(2,27)28)18-10-4-3-7-17(18)13-24-20/h3-4,6-7,9-10,12-13,21,25H,5,8,11,14-15H2,1-2H3/t21-/m0/s1
InChIKeyCDWIAUKEAXDMGL-NRFANRHFSA-N
XLogP3.19
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]methyl]methanesulfonamide (CID 46888737) is N-[[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]methyl]methanesulfonamide is CN(Cc1ncc2ccccc2c1CNS(C)(=O)=O)[C@H]1CCCc2cccnc21.
What is the InChIKey of N-[[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]methyl]methanesulfonamide?
The InChIKey is CDWIAUKEAXDMGL-NRFANRHFSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-26(21-11-5-8-16-9-6-12-23-22(16)21)15-20-19(14-25-29(2,27)28)18-10-4-3-7-17(18)13-24-20/h3-4,6-7,9-10,12-13,21,25H,5,8,11,14-15H2,1-2H3/t21-/m0/s1.
What are the key properties of N-[[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]methyl]methanesulfonamide?
N-[[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]methyl]methanesulfonamide has a molecular weight of 410.54 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]methyl]methanesulfonamide is sourced from PubChem (CID 46888737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).