2-[2-[[6,7-dimethoxy-1-(methoxymethyl)isoquinolin-4-yl]methyl]quinolin-8-yl]oxyacetaldehyde;methanamine

C26H29N3O5 — CID 144620309

IUPAC2-[2-[[6,7-dimethoxy-1-(methoxymethyl)isoquinolin-4-yl]methyl]quinolin-8-yl]oxyacetaldehyde;methanamine
SMILESCN.COCc1ncc(Cc2ccc3cccc(OCC=O)c3n2)c2cc(OC)c(OC)cc12
InChIInChI=1S/C25H24N2O5.CH5N/c1-29-15-21-20-13-24(31-3)23(30-2)12-19(20)17(14-26-21)11-18-8-7-16-5-4-6-22(25(16)27-18)32-10-9-28;1-2/h4-9,12-14H,10-11,15H2,1-3H3;2H2,1H3
InChIKeyYQRLZIZMYWXVOW-UHFFFAOYSA-N
MW463.53 g/mol
LogP3.69
Rot. Bonds9

About 2-[2-[[6,7-dimethoxy-1-(methoxymethyl)isoquinolin-4-yl]methyl]quinolin-8-yl]oxyacetaldehyde;methanamine

2-[2-[[6,7-dimethoxy-1-(methoxymethyl)isoquinolin-4-yl]methyl]quinolin-8-yl]oxyacetaldehyde;methanamine (PubChem CID 144620309) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is 2-[2-[[6,7-dimethoxy-1-(methoxymethyl)isoquinolin-4-yl]methyl]quinolin-8-yl]oxyacetaldehyde;methanamine.

Molecular Properties

Compound Name2-[2-[[6,7-dimethoxy-1-(methoxymethyl)isoquinolin-4-yl]methyl]quinolin-8-yl]oxyacetaldehyde;methanamine
PubChem CID144620309
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Name2-[2-[[6,7-dimethoxy-1-(methoxymethyl)isoquinolin-4-yl]methyl]quinolin-8-yl]oxyacetaldehyde;methanamine
SMILESCN.COCc1ncc(Cc2ccc3cccc(OCC=O)c3n2)c2cc(OC)c(OC)cc12
InChIInChI=1S/C25H24N2O5.CH5N/c1-29-15-21-20-13-24(31-3)23(30-2)12-19(20)17(14-26-21)11-18-8-7-16-5-4-6-22(25(16)27-18)32-10-9-28;1-2/h4-9,12-14H,10-11,15H2,1-3H3;2H2,1H3
InChIKeyYQRLZIZMYWXVOW-UHFFFAOYSA-N
XLogP3.69
TPSA105.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(1-ethyl-6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-8-yl]oxyacetamide
CID 74538929
2-[2-[(1-ethyl-6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-8-yl]oxyethanol
CID 90117802
[2-[(6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl]quinolin-8-yl] sulfamate
CID 118543746
1-ethyl-6,7-dimethoxy-4-[[8-(trifluoromethylsulfanyloxy)quinolin-2-yl]methyl]isoquinoline
CID 144620263
4-[(8-ethoxyquinolin-2-yl)methyl]-6,7-dimethoxyisoquinoline;methane
CID 158617122
2-[2-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-8-yl]oxyacetamide;dihydrochloride
CID 118114796
N-[2-[2-[(6,7-dimethoxy-1-propylisoquinolin-4-yl)methyl]quinolin-8-yl]oxyethyl]acetamide
CID 90131174
ethyl 2-[2-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-8-yl]oxyacetate
CID 74539328
2-[(6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl]quinolin-8-ol
CID 90117756
2-[(8-methoxyquinolin-2-yl)methylamino]ethanesulfonamide
CID 80702043
N-[2-(8-methoxyquinolin-2-yl)ethyl]propan-1-amine
CID 80703316
1-ethyl-6,7-dimethoxy-4-(quinolin-3-ylmethyl)isoquinoline
CID 74539265

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6,7-dimethoxy-1-(methoxymethyl)isoquinolin-4-yl]methyl]quinolin-8-yl]oxyacetaldehyde;methanamine?
The IUPAC name of 2-[2-[[6,7-dimethoxy-1-(methoxymethyl)isoquinolin-4-yl]methyl]quinolin-8-yl]oxyacetaldehyde;methanamine (CID 144620309) is 2-[2-[[6,7-dimethoxy-1-(methoxymethyl)isoquinolin-4-yl]methyl]quinolin-8-yl]oxyacetaldehyde;methanamine.
What is the SMILES notation for 2-[2-[[6,7-dimethoxy-1-(methoxymethyl)isoquinolin-4-yl]methyl]quinolin-8-yl]oxyacetaldehyde;methanamine?
The canonical SMILES for 2-[2-[[6,7-dimethoxy-1-(methoxymethyl)isoquinolin-4-yl]methyl]quinolin-8-yl]oxyacetaldehyde;methanamine is CN.COCc1ncc(Cc2ccc3cccc(OCC=O)c3n2)c2cc(OC)c(OC)cc12.
What is the InChIKey of 2-[2-[[6,7-dimethoxy-1-(methoxymethyl)isoquinolin-4-yl]methyl]quinolin-8-yl]oxyacetaldehyde;methanamine?
The InChIKey is YQRLZIZMYWXVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5.CH5N/c1-29-15-21-20-13-24(31-3)23(30-2)12-19(20)17(14-26-21)11-18-8-7-16-5-4-6-22(25(16)27-18)32-10-9-28;1-2/h4-9,12-14H,10-11,15H2,1-3H3;2H2,1H3.
What are the key properties of 2-[2-[[6,7-dimethoxy-1-(methoxymethyl)isoquinolin-4-yl]methyl]quinolin-8-yl]oxyacetaldehyde;methanamine?
2-[2-[[6,7-dimethoxy-1-(methoxymethyl)isoquinolin-4-yl]methyl]quinolin-8-yl]oxyacetaldehyde;methanamine has a molecular weight of 463.53 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[6,7-dimethoxy-1-(methoxymethyl)isoquinolin-4-yl]methyl]quinolin-8-yl]oxyacetaldehyde;methanamine is sourced from PubChem (CID 144620309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).