1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-[[5-(methylsulfanyloxymethyl)-2-oxabicyclo[3.1.1]heptan-1-yl]methyl]isoquinoline-1,5-diamine

C27H33N3O4S — CID 170948428

IUPAC1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-[[5-(methylsulfanyloxymethyl)-2-oxabicyclo[3.1.1]heptan-1-yl]methyl]isoquinoline-1,5-diamine
SMILESCOc1ccc(CNc2nccc3c(NCC45CC(COSC)(CCO4)C5)cccc23)c(OC)c1
InChIInChI=1S/C27H33N3O4S/c1-31-20-8-7-19(24(13-20)32-2)14-29-25-22-5-4-6-23(21(22)9-11-28-25)30-17-27-15-26(16-27,10-12-33-27)18-34-35-3/h4-9,11,13,30H,10,12,14-18H2,1-3H3,(H,28,29)
InChIKeyXWGLDBCHZNPPNB-UHFFFAOYSA-N
MW495.65 g/mol
LogP5.51
Rot. Bonds11

About 1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-[[5-(methylsulfanyloxymethyl)-2-oxabicyclo[3.1.1]heptan-1-yl]methyl]isoquinoline-1,5-diamine

1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-[[5-(methylsulfanyloxymethyl)-2-oxabicyclo[3.1.1]heptan-1-yl]methyl]isoquinoline-1,5-diamine (PubChem CID 170948428) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is 1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-[[5-(methylsulfanyloxymethyl)-2-oxabicyclo[3.1.1]heptan-1-yl]methyl]isoquinoline-1,5-diamine.

Molecular Properties

Compound Name1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-[[5-(methylsulfanyloxymethyl)-2-oxabicyclo[3.1.1]heptan-1-yl]methyl]isoquinoline-1,5-diamine
PubChem CID170948428
Molecular FormulaC27H33N3O4S
Molecular Weight495.65 g/mol
Exact Mass495.22
IUPAC Name1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-[[5-(methylsulfanyloxymethyl)-2-oxabicyclo[3.1.1]heptan-1-yl]methyl]isoquinoline-1,5-diamine
SMILESCOc1ccc(CNc2nccc3c(NCC45CC(COSC)(CCO4)C5)cccc23)c(OC)c1
InChIInChI=1S/C27H33N3O4S/c1-31-20-8-7-19(24(13-20)32-2)14-29-25-22-5-4-6-23(21(22)9-11-28-25)30-17-27-15-26(16-27,10-12-33-27)18-34-35-3/h4-9,11,13,30H,10,12,14-18H2,1-3H3,(H,28,29)
InChIKeyXWGLDBCHZNPPNB-UHFFFAOYSA-N
XLogP5.51
TPSA73.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.65
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-[[5-(methylsulfanyloxymethyl)-2-oxabicyclo[3.1.1]heptan-1-yl]methyl]isoquinoline-1,5-diamine with MolForge

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Related Compounds

1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-[[4-[(3-methylimidazo[1,2-a]pyridin-6-yl)oxymethyl]-2-oxabicyclo[2.1.1]hexan-1-yl]methyl]isoquinoline-1,5-diamine
CID 164902439
dimethyl 4-[[[1-[(2,4-dimethoxyphenyl)methylamino]isoquinolin-5-yl]amino]methyl]-2-azabicyclo[2.1.1]hexane-1,2-dicarboxylate
CID 174158123
1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-ethyl-5-N-methylisoquinoline-1,5-diamine;ethane
CID 164902212
1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-[[4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yloxymethyl)-2-bicyclo[2.1.1]hexanyl]methyl]isoquinoline-1,5-diamine
CID 164902069
N-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-4-methoxypyridin-2-amine
CID 155166582
1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]isoquinoline-1,5-diamine
CID 163390226
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]pyridin-2-amine
CID 55189857
4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxylic acid
CID 67042839
N-[(2,4-dimethoxyphenyl)methyl]-3-(4-methyloxan-2-yl)pyridin-2-amine
CID 172753361
tert-butyl 1-[[[1-[(2,4-dimethoxyphenyl)methylamino]isoquinolin-5-yl]-methylamino]methyl]-4-[(1,2-dimethyl-6-oxo-4-pyridinyl)oxymethyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 170948478
3-bromo-N-[(2,4-dimethoxyphenyl)methyl]-1-(oxan-4-yl)pyrazolo[4,3-c]pyridin-4-amine
CID 163207711
N-[(2,4-dimethoxyphenyl)methyl]-5,6,7,8-tetrahydro-2,6-naphthyridin-1-amine
CID 162376872

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-[[5-(methylsulfanyloxymethyl)-2-oxabicyclo[3.1.1]heptan-1-yl]methyl]isoquinoline-1,5-diamine?
The IUPAC name of 1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-[[5-(methylsulfanyloxymethyl)-2-oxabicyclo[3.1.1]heptan-1-yl]methyl]isoquinoline-1,5-diamine (CID 170948428) is 1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-[[5-(methylsulfanyloxymethyl)-2-oxabicyclo[3.1.1]heptan-1-yl]methyl]isoquinoline-1,5-diamine.
What is the SMILES notation for 1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-[[5-(methylsulfanyloxymethyl)-2-oxabicyclo[3.1.1]heptan-1-yl]methyl]isoquinoline-1,5-diamine?
The canonical SMILES for 1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-[[5-(methylsulfanyloxymethyl)-2-oxabicyclo[3.1.1]heptan-1-yl]methyl]isoquinoline-1,5-diamine is COc1ccc(CNc2nccc3c(NCC45CC(COSC)(CCO4)C5)cccc23)c(OC)c1.
What is the InChIKey of 1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-[[5-(methylsulfanyloxymethyl)-2-oxabicyclo[3.1.1]heptan-1-yl]methyl]isoquinoline-1,5-diamine?
The InChIKey is XWGLDBCHZNPPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4S/c1-31-20-8-7-19(24(13-20)32-2)14-29-25-22-5-4-6-23(21(22)9-11-28-25)30-17-27-15-26(16-27,10-12-33-27)18-34-35-3/h4-9,11,13,30H,10,12,14-18H2,1-3H3,(H,28,29).
What are the key properties of 1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-[[5-(methylsulfanyloxymethyl)-2-oxabicyclo[3.1.1]heptan-1-yl]methyl]isoquinoline-1,5-diamine?
1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-[[5-(methylsulfanyloxymethyl)-2-oxabicyclo[3.1.1]heptan-1-yl]methyl]isoquinoline-1,5-diamine has a molecular weight of 495.65 g/mol, XLogP of 5.51, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-[[5-(methylsulfanyloxymethyl)-2-oxabicyclo[3.1.1]heptan-1-yl]methyl]isoquinoline-1,5-diamine is sourced from PubChem (CID 170948428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).