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

C33H39N5O3 — CID 164902069

IUPAC1-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
SMILESCOc1ccc(CNc2nccc3c(NCC4CC5(COC6CCn7ccnc7C6)CC4C5)cccc23)c(OC)c1
InChIInChI=1S/C33H39N5O3/c1-39-25-7-6-22(30(14-25)40-2)19-37-32-28-4-3-5-29(27(28)8-10-35-32)36-20-24-18-33(16-23(24)17-33)21-41-26-9-12-38-13-11-34-31(38)15-26/h3-8,10-11,13-14,23-24,26,36H,9,12,15-21H2,1-2H3,(H,35,37)
InChIKeyWHZXEJFCRRCUHI-UHFFFAOYSA-N
MW553.71 g/mol
LogP5.92
Rot. Bonds11

About 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

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 (PubChem CID 164902069) has the molecular formula C33H39N5O3 and a molecular weight of 553.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID164902069
Molecular FormulaC33H39N5O3
Molecular Weight553.71 g/mol
Exact Mass553.31
IUPAC Name1-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
SMILESCOc1ccc(CNc2nccc3c(NCC4CC5(COC6CCn7ccnc7C6)CC4C5)cccc23)c(OC)c1
InChIInChI=1S/C33H39N5O3/c1-39-25-7-6-22(30(14-25)40-2)19-37-32-28-4-3-5-29(27(28)8-10-35-32)36-20-24-18-33(16-23(24)17-33)21-41-26-9-12-38-13-11-34-31(38)15-26/h3-8,10-11,13-14,23-24,26,36H,9,12,15-21H2,1-2H3,(H,35,37)
InChIKeyWHZXEJFCRRCUHI-UHFFFAOYSA-N
XLogP5.92
TPSA82.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.71
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-[(3-methylimidazo[1,2-a]pyridin-6-yl)oxymethyl]-2-oxabicyclo[2.1.1]hexan-1-yl]methyl]isoquinoline-1,5-diamine
CID 164902439
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-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]isoquinoline-1,5-diamine
CID 163390226
N-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-4-methoxypyridin-2-amine
CID 155166582
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
N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-3-methylpyrazin-2-amine
CID 139004064
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]pyridin-2-amine
CID 55189857
N-[(2,4-dimethoxyphenyl)methyl]-1-ethylimidazol-2-amine
CID 63362794
N-[(2,4-dimethoxyphenyl)methyl]imidazo[1,2-a]pyridin-5-amine
CID 102625613
tert-butyl 4-[[2-[(2,4-dimethoxyphenyl)methylamino]-3-pyridinyl]-methylamino]piperidine-1-carboxylate
CID 67276766

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CNc2nccc3c(NCC4CC5(COC6CCn7ccnc7C6)CC4C5)cccc23)c(OC)c1.
What is the InChIKey of 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?
The InChIKey is WHZXEJFCRRCUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O3/c1-39-25-7-6-22(30(14-25)40-2)19-37-32-28-4-3-5-29(27(28)8-10-35-32)36-20-24-18-33(16-23(24)17-33)21-41-26-9-12-38-13-11-34-31(38)15-26/h3-8,10-11,13-14,23-24,26,36H,9,12,15-21H2,1-2H3,(H,35,37).
What are the key properties of 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?
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 has a molecular weight of 553.71 g/mol, XLogP of 5.92, 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-[[4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yloxymethyl)-2-bicyclo[2.1.1]hexanyl]methyl]isoquinoline-1,5-diamine is sourced from PubChem (CID 164902069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).