dimethyl 4-[[[1-[(2,4-dimethoxyphenyl)methylamino]isoquinolin-5-yl]amino]methyl]-2-azabicyclo[2.1.1]hexane-1,2-dicarboxylate

C28H32N4O6 — CID 174158123

IUPACdimethyl 4-[[[1-[(2,4-dimethoxyphenyl)methylamino]isoquinolin-5-yl]amino]methyl]-2-azabicyclo[2.1.1]hexane-1,2-dicarboxylate
SMILESCOC(=O)N1CC2(CNc3cccc4c(NCc5ccc(OC)cc5OC)nccc34)CC1(C(=O)OC)C2
InChIInChI=1S/C28H32N4O6/c1-35-19-9-8-18(23(12-19)36-2)13-30-24-21-6-5-7-22(20(21)10-11-29-24)31-16-27-14-28(15-27,25(33)37-3)32(17-27)26(34)38-4/h5-12,31H,13-17H2,1-4H3,(H,29,30)
InChIKeyVVWXVMCBWJFMAB-UHFFFAOYSA-N
MW520.59 g/mol
LogP4.05
Rot. Bonds9

About dimethyl 4-[[[1-[(2,4-dimethoxyphenyl)methylamino]isoquinolin-5-yl]amino]methyl]-2-azabicyclo[2.1.1]hexane-1,2-dicarboxylate

dimethyl 4-[[[1-[(2,4-dimethoxyphenyl)methylamino]isoquinolin-5-yl]amino]methyl]-2-azabicyclo[2.1.1]hexane-1,2-dicarboxylate (PubChem CID 174158123) has the molecular formula C28H32N4O6 and a molecular weight of 520.59 g/mol. Its IUPAC name is dimethyl 4-[[[1-[(2,4-dimethoxyphenyl)methylamino]isoquinolin-5-yl]amino]methyl]-2-azabicyclo[2.1.1]hexane-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[[[1-[(2,4-dimethoxyphenyl)methylamino]isoquinolin-5-yl]amino]methyl]-2-azabicyclo[2.1.1]hexane-1,2-dicarboxylate
PubChem CID174158123
Molecular FormulaC28H32N4O6
Molecular Weight520.59 g/mol
Exact Mass520.23
IUPAC Namedimethyl 4-[[[1-[(2,4-dimethoxyphenyl)methylamino]isoquinolin-5-yl]amino]methyl]-2-azabicyclo[2.1.1]hexane-1,2-dicarboxylate
SMILESCOC(=O)N1CC2(CNc3cccc4c(NCc5ccc(OC)cc5OC)nccc34)CC1(C(=O)OC)C2
InChIInChI=1S/C28H32N4O6/c1-35-19-9-8-18(23(12-19)36-2)13-30-24-21-6-5-7-22(20(21)10-11-29-24)31-16-27-14-28(15-27,25(33)37-3)32(17-27)26(34)38-4/h5-12,31H,13-17H2,1-4H3,(H,29,30)
InChIKeyVVWXVMCBWJFMAB-UHFFFAOYSA-N
XLogP4.05
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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
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
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
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
4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxylic acid
CID 67042839
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
2-[(2,4-dimethoxyphenyl)methylamino]-N-methylpyridine-3-carboxamide
CID 133319491
N-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-4-methoxypyridin-2-amine
CID 155166582
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]pyridin-2-amine
CID 55189857
methyl 2-[(2,4-dimethoxyphenyl)methylamino]pyridine-4-carboxylate
CID 39782603
2-(2,4-dimethoxyphenyl)-N-naphthalen-1-ylacetamide
CID 16913160

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[[[1-[(2,4-dimethoxyphenyl)methylamino]isoquinolin-5-yl]amino]methyl]-2-azabicyclo[2.1.1]hexane-1,2-dicarboxylate?
The IUPAC name of dimethyl 4-[[[1-[(2,4-dimethoxyphenyl)methylamino]isoquinolin-5-yl]amino]methyl]-2-azabicyclo[2.1.1]hexane-1,2-dicarboxylate (CID 174158123) is dimethyl 4-[[[1-[(2,4-dimethoxyphenyl)methylamino]isoquinolin-5-yl]amino]methyl]-2-azabicyclo[2.1.1]hexane-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-[[[1-[(2,4-dimethoxyphenyl)methylamino]isoquinolin-5-yl]amino]methyl]-2-azabicyclo[2.1.1]hexane-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4-[[[1-[(2,4-dimethoxyphenyl)methylamino]isoquinolin-5-yl]amino]methyl]-2-azabicyclo[2.1.1]hexane-1,2-dicarboxylate is COC(=O)N1CC2(CNc3cccc4c(NCc5ccc(OC)cc5OC)nccc34)CC1(C(=O)OC)C2.
What is the InChIKey of dimethyl 4-[[[1-[(2,4-dimethoxyphenyl)methylamino]isoquinolin-5-yl]amino]methyl]-2-azabicyclo[2.1.1]hexane-1,2-dicarboxylate?
The InChIKey is VVWXVMCBWJFMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O6/c1-35-19-9-8-18(23(12-19)36-2)13-30-24-21-6-5-7-22(20(21)10-11-29-24)31-16-27-14-28(15-27,25(33)37-3)32(17-27)26(34)38-4/h5-12,31H,13-17H2,1-4H3,(H,29,30).
What are the key properties of dimethyl 4-[[[1-[(2,4-dimethoxyphenyl)methylamino]isoquinolin-5-yl]amino]methyl]-2-azabicyclo[2.1.1]hexane-1,2-dicarboxylate?
dimethyl 4-[[[1-[(2,4-dimethoxyphenyl)methylamino]isoquinolin-5-yl]amino]methyl]-2-azabicyclo[2.1.1]hexane-1,2-dicarboxylate has a molecular weight of 520.59 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[[[1-[(2,4-dimethoxyphenyl)methylamino]isoquinolin-5-yl]amino]methyl]-2-azabicyclo[2.1.1]hexane-1,2-dicarboxylate is sourced from PubChem (CID 174158123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).