N-[2-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-3-yl]-2-ethoxyacetamide chloride

C18H23ClN4O2 — CID 136821540

IUPACN-[2-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-3-yl]-2-ethoxyacetamide chloride
SMILESCCOCC(=O)Nc1ccc(N2CCc3ccccc3C2)[nH+]c1N.[Cl-]
InChIInChI=1S/C18H22N4O2.ClH/c1-2-24-12-17(23)20-15-7-8-16(21-18(15)19)22-10-9-13-5-3-4-6-14(13)11-22;/h3-8H,2,9-12H2,1H3,(H2,19,21)(H,20,23);1H
InChIKeyFIDZOCOLVJSAJW-UHFFFAOYSA-N
MW362.86 g/mol
LogP-1.38
Rot. Bonds5

About N-[2-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-3-yl]-2-ethoxyacetamide chloride

N-[2-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-3-yl]-2-ethoxyacetamide chloride (PubChem CID 136821540) has the molecular formula C18H23ClN4O2 and a molecular weight of 362.86 g/mol. Its IUPAC name is N-[2-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-3-yl]-2-ethoxyacetamide chloride.

Molecular Properties

Compound NameN-[2-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-3-yl]-2-ethoxyacetamide chloride
PubChem CID136821540
Molecular FormulaC18H23ClN4O2
Molecular Weight362.86 g/mol
Exact Mass362.15
IUPAC NameN-[2-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-3-yl]-2-ethoxyacetamide chloride
SMILESCCOCC(=O)Nc1ccc(N2CCc3ccccc3C2)[nH+]c1N.[Cl-]
InChIInChI=1S/C18H22N4O2.ClH/c1-2-24-12-17(23)20-15-7-8-16(21-18(15)19)22-10-9-13-5-3-4-6-14(13)11-22;/h3-8H,2,9-12H2,1H3,(H2,19,21)(H,20,23);1H
InChIKeyFIDZOCOLVJSAJW-UHFFFAOYSA-N
XLogP-1.38
TPSA81.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 5-1.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-3-yl]-2-ethoxyacetamide chloride?
The IUPAC name of N-[2-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-3-yl]-2-ethoxyacetamide chloride (CID 136821540) is N-[2-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-3-yl]-2-ethoxyacetamide chloride.
What is the SMILES notation for N-[2-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-3-yl]-2-ethoxyacetamide chloride?
The canonical SMILES for N-[2-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-3-yl]-2-ethoxyacetamide chloride is CCOCC(=O)Nc1ccc(N2CCc3ccccc3C2)[nH+]c1N.[Cl-].
What is the InChIKey of N-[2-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-3-yl]-2-ethoxyacetamide chloride?
The InChIKey is FIDZOCOLVJSAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2.ClH/c1-2-24-12-17(23)20-15-7-8-16(21-18(15)19)22-10-9-13-5-3-4-6-14(13)11-22;/h3-8H,2,9-12H2,1H3,(H2,19,21)(H,20,23);1H.
What are the key properties of N-[2-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-3-yl]-2-ethoxyacetamide chloride?
N-[2-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-3-yl]-2-ethoxyacetamide chloride has a molecular weight of 362.86 g/mol, XLogP of -1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-3-yl]-2-ethoxyacetamide chloride is sourced from PubChem (CID 136821540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).