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

C24H30N4O2S — CID 46888402

IUPACN-[3-[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]propyl]methanesulfonamide
SMILESCN(Cc1ncc2ccccc2c1CCCNS(C)(=O)=O)[C@H]1CCCc2cccnc21
InChIInChI=1S/C24H30N4O2S/c1-28(23-13-5-9-18-10-6-14-25-24(18)23)17-22-21(12-7-15-27-31(2,29)30)20-11-4-3-8-19(20)16-26-22/h3-4,6,8,10-11,14,16,23,27H,5,7,9,12-13,15,17H2,1-2H3/t23-/m0/s1
InChIKeyRZDBIPVIFFNEMB-QHCPKHFHSA-N
MW438.60 g/mol
LogP3.62
Rot. Bonds8

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

N-[3-[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]propyl]methanesulfonamide (PubChem CID 46888402) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is N-[3-[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]propyl]methanesulfonamide
PubChem CID46888402
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC NameN-[3-[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]propyl]methanesulfonamide
SMILESCN(Cc1ncc2ccccc2c1CCCNS(C)(=O)=O)[C@H]1CCCc2cccnc21
InChIInChI=1S/C24H30N4O2S/c1-28(23-13-5-9-18-10-6-14-25-24(18)23)17-22-21(12-7-15-27-31(2,29)30)20-11-4-3-8-19(20)16-26-22/h3-4,6,8,10-11,14,16,23,27H,5,7,9,12-13,15,17H2,1-2H3/t23-/m0/s1
InChIKeyRZDBIPVIFFNEMB-QHCPKHFHSA-N
XLogP3.62
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 53.62
H-Bond Donors ≤ 51
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 N-[3-[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]propyl]methanesulfonamide?
The IUPAC name of N-[3-[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]propyl]methanesulfonamide (CID 46888402) is N-[3-[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]propyl]methanesulfonamide is CN(Cc1ncc2ccccc2c1CCCNS(C)(=O)=O)[C@H]1CCCc2cccnc21.
What is the InChIKey of N-[3-[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]propyl]methanesulfonamide?
The InChIKey is RZDBIPVIFFNEMB-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-28(23-13-5-9-18-10-6-14-25-24(18)23)17-22-21(12-7-15-27-31(2,29)30)20-11-4-3-8-19(20)16-26-22/h3-4,6,8,10-11,14,16,23,27H,5,7,9,12-13,15,17H2,1-2H3/t23-/m0/s1.
What are the key properties of N-[3-[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]propyl]methanesulfonamide?
N-[3-[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]propyl]methanesulfonamide has a molecular weight of 438.60 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]propyl]methanesulfonamide is sourced from PubChem (CID 46888402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).