N-[2-[2-[(6,7-dimethoxy-1-propylisoquinolin-4-yl)methyl]quinolin-8-yl]oxyethyl]acetamide

C28H31N3O4 — CID 90131174

IUPACN-[2-[2-[(6,7-dimethoxy-1-propylisoquinolin-4-yl)methyl]quinolin-8-yl]oxyethyl]acetamide
SMILESCCCc1ncc(Cc2ccc3cccc(OCCNC(C)=O)c3n2)c2cc(OC)c(OC)cc12
InChIInChI=1S/C28H31N3O4/c1-5-7-24-23-16-27(34-4)26(33-3)15-22(23)20(17-30-24)14-21-11-10-19-8-6-9-25(28(19)31-21)35-13-12-29-18(2)32/h6,8-11,15-17H,5,7,12-14H2,1-4H3,(H,29,32)
InChIKeyZZWUAXDJSLWGSA-UHFFFAOYSA-N
MW473.57 g/mol
LogP4.86
Rot. Bonds10

About N-[2-[2-[(6,7-dimethoxy-1-propylisoquinolin-4-yl)methyl]quinolin-8-yl]oxyethyl]acetamide

N-[2-[2-[(6,7-dimethoxy-1-propylisoquinolin-4-yl)methyl]quinolin-8-yl]oxyethyl]acetamide (PubChem CID 90131174) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is N-[2-[2-[(6,7-dimethoxy-1-propylisoquinolin-4-yl)methyl]quinolin-8-yl]oxyethyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-[(6,7-dimethoxy-1-propylisoquinolin-4-yl)methyl]quinolin-8-yl]oxyethyl]acetamide
PubChem CID90131174
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC NameN-[2-[2-[(6,7-dimethoxy-1-propylisoquinolin-4-yl)methyl]quinolin-8-yl]oxyethyl]acetamide
SMILESCCCc1ncc(Cc2ccc3cccc(OCCNC(C)=O)c3n2)c2cc(OC)c(OC)cc12
InChIInChI=1S/C28H31N3O4/c1-5-7-24-23-16-27(34-4)26(33-3)15-22(23)20(17-30-24)14-21-11-10-19-8-6-9-25(28(19)31-21)35-13-12-29-18(2)32/h6,8-11,15-17H,5,7,12-14H2,1-4H3,(H,29,32)
InChIKeyZZWUAXDJSLWGSA-UHFFFAOYSA-N
XLogP4.86
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(1-ethyl-6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-8-yl]oxyethanol
CID 90117802
2-[2-[(1-ethyl-6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-8-yl]oxyacetamide
CID 74538929
2-[2-[[6,7-dimethoxy-1-(methoxymethyl)isoquinolin-4-yl]methyl]quinolin-8-yl]oxyacetaldehyde;methanamine
CID 144620309
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
ethyl 2-[2-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-8-yl]oxyacetate
CID 74539328
2-[2-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-8-yl]oxyacetamide;dihydrochloride
CID 118114796
2-[(6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl]quinolin-8-ol
CID 90117756
[2-[(6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl]quinolin-8-yl] sulfamate
CID 118543746
N-[2-(7-propoxynaphthalen-1-yl)ethyl]acetamide
CID 10061753
N-[2-(8-methoxyquinolin-2-yl)ethyl]propan-1-amine
CID 80703316
N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide
CID 139057200

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(6,7-dimethoxy-1-propylisoquinolin-4-yl)methyl]quinolin-8-yl]oxyethyl]acetamide?
The IUPAC name of N-[2-[2-[(6,7-dimethoxy-1-propylisoquinolin-4-yl)methyl]quinolin-8-yl]oxyethyl]acetamide (CID 90131174) is N-[2-[2-[(6,7-dimethoxy-1-propylisoquinolin-4-yl)methyl]quinolin-8-yl]oxyethyl]acetamide.
What is the SMILES notation for N-[2-[2-[(6,7-dimethoxy-1-propylisoquinolin-4-yl)methyl]quinolin-8-yl]oxyethyl]acetamide?
The canonical SMILES for N-[2-[2-[(6,7-dimethoxy-1-propylisoquinolin-4-yl)methyl]quinolin-8-yl]oxyethyl]acetamide is CCCc1ncc(Cc2ccc3cccc(OCCNC(C)=O)c3n2)c2cc(OC)c(OC)cc12.
What is the InChIKey of N-[2-[2-[(6,7-dimethoxy-1-propylisoquinolin-4-yl)methyl]quinolin-8-yl]oxyethyl]acetamide?
The InChIKey is ZZWUAXDJSLWGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-5-7-24-23-16-27(34-4)26(33-3)15-22(23)20(17-30-24)14-21-11-10-19-8-6-9-25(28(19)31-21)35-13-12-29-18(2)32/h6,8-11,15-17H,5,7,12-14H2,1-4H3,(H,29,32).
What are the key properties of N-[2-[2-[(6,7-dimethoxy-1-propylisoquinolin-4-yl)methyl]quinolin-8-yl]oxyethyl]acetamide?
N-[2-[2-[(6,7-dimethoxy-1-propylisoquinolin-4-yl)methyl]quinolin-8-yl]oxyethyl]acetamide has a molecular weight of 473.57 g/mol, XLogP of 4.86, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(6,7-dimethoxy-1-propylisoquinolin-4-yl)methyl]quinolin-8-yl]oxyethyl]acetamide is sourced from PubChem (CID 90131174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).