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

C38H47N5O6 — CID 170948478

IUPACtert-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
SMILESCOc1ccc(CNc2nccc3c(N(C)CC45CC(COc6cc(C)n(C)c(=O)c6)(CN4C(=O)OC(C)(C)C)C5)cccc23)c(OC)c1
InChIInChI=1S/C38H47N5O6/c1-25-16-28(18-33(44)42(25)6)48-24-37-20-38(21-37,43(22-37)35(45)49-36(2,3)4)23-41(5)31-11-9-10-30-29(31)14-15-39-34(30)40-19-26-12-13-27(46-7)17-32(26)47-8/h9-18H,19-24H2,1-8H3,(H,39,40)
InChIKeyHARCOKAFUMQNCY-UHFFFAOYSA-N
MW669.82 g/mol
LogP6.16
Rot. Bonds11

About 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

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 (PubChem CID 170948478) has the molecular formula C38H47N5O6 and a molecular weight of 669.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID170948478
Molecular FormulaC38H47N5O6
Molecular Weight669.82 g/mol
Exact Mass669.35
IUPAC Nametert-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
SMILESCOc1ccc(CNc2nccc3c(N(C)CC45CC(COc6cc(C)n(C)c(=O)c6)(CN4C(=O)OC(C)(C)C)C5)cccc23)c(OC)c1
InChIInChI=1S/C38H47N5O6/c1-25-16-28(18-33(44)42(25)6)48-24-37-20-38(21-37,43(22-37)35(45)49-36(2,3)4)23-41(5)31-11-9-10-30-29(31)14-15-39-34(30)40-19-26-12-13-27(46-7)17-32(26)47-8/h9-18H,19-24H2,1-8H3,(H,39,40)
InChIKeyHARCOKAFUMQNCY-UHFFFAOYSA-N
XLogP6.16
TPSA107.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.82
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-ethyl-5-N-methylisoquinoline-1,5-diamine;ethane
CID 164902212
dimethyl 4-[[[1-[(2,4-dimethoxyphenyl)methylamino]isoquinolin-5-yl]amino]methyl]-2-azabicyclo[2.1.1]hexane-1,2-dicarboxylate
CID 174158123
tert-butyl 4-[[2-[(2,4-dimethoxyphenyl)methylamino]-3-pyridinyl]-methylamino]piperidine-1-carboxylate
CID 67276766
tert-butyl 4-[[2-[(2,4-dimethoxyphenyl)methylamino]-3-pyridinyl]methylamino]piperidine-1-carboxylate;ethane;methanethiol
CID 143001406
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
2-N-[(2,4-dimethoxyphenyl)methyl]-3-N-methyl-3-N-piperidin-4-ylpyridine-2,3-diamine
CID 174573113
tert-butyl 4-[4-[(2,4-dimethoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
CID 142515995
tert-butyl 3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-iodopyrazolo[4,3-c]pyridin-1-yl]azetidine-1-carboxylate
CID 142749837
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-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yloxymethyl)-2-bicyclo[2.1.1]hexanyl]methyl]isoquinoline-1,5-diamine
CID 164902069
tert-butyl (4R)-2-[(2,4-dimethoxyphenyl)methyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 97305379
2-[(2,4-dimethoxyphenyl)methylamino]-N-methylpyridine-3-carboxamide
CID 133319491

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CNc2nccc3c(N(C)CC45CC(COc6cc(C)n(C)c(=O)c6)(CN4C(=O)OC(C)(C)C)C5)cccc23)c(OC)c1.
What is the InChIKey of 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?
The InChIKey is HARCOKAFUMQNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N5O6/c1-25-16-28(18-33(44)42(25)6)48-24-37-20-38(21-37,43(22-37)35(45)49-36(2,3)4)23-41(5)31-11-9-10-30-29(31)14-15-39-34(30)40-19-26-12-13-27(46-7)17-32(26)47-8/h9-18H,19-24H2,1-8H3,(H,39,40).
What are the key properties of 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?
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 has a molecular weight of 669.82 g/mol, XLogP of 6.16, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170948478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).