N-(furan-2-ylmethylcarbamoyl)-2-isoquinolin-2-ium-2-ylacetamide

C17H16N3O3+ — CID 8828950

IUPACN-(furan-2-ylmethylcarbamoyl)-2-isoquinolin-2-ium-2-ylacetamide
SMILESO=C(C[n+]1ccc2ccccc2c1)NC(=O)NCc1ccco1
InChIInChI=1S/C17H15N3O3/c21-16(19-17(22)18-10-15-6-3-9-23-15)12-20-8-7-13-4-1-2-5-14(13)11-20/h1-9,11H,10,12H2,(H-,18,19,21,22)/p+1
InChIKeyCZFZGDFGKXMYDC-UHFFFAOYSA-O
MW310.33 g/mol
LogP1.75
Rot. Bonds4

About N-(furan-2-ylmethylcarbamoyl)-2-isoquinolin-2-ium-2-ylacetamide

N-(furan-2-ylmethylcarbamoyl)-2-isoquinolin-2-ium-2-ylacetamide (PubChem CID 8828950) has the molecular formula C17H16N3O3+ and a molecular weight of 310.33 g/mol. Its IUPAC name is N-(furan-2-ylmethylcarbamoyl)-2-isoquinolin-2-ium-2-ylacetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethylcarbamoyl)-2-isoquinolin-2-ium-2-ylacetamide
PubChem CID8828950
Molecular FormulaC17H16N3O3+
Molecular Weight310.33 g/mol
Exact Mass310.12
IUPAC NameN-(furan-2-ylmethylcarbamoyl)-2-isoquinolin-2-ium-2-ylacetamide
SMILESO=C(C[n+]1ccc2ccccc2c1)NC(=O)NCc1ccco1
InChIInChI=1S/C17H15N3O3/c21-16(19-17(22)18-10-15-6-3-9-23-15)12-20-8-7-13-4-1-2-5-14(13)11-20/h1-9,11H,10,12H2,(H-,18,19,21,22)/p+1
InChIKeyCZFZGDFGKXMYDC-UHFFFAOYSA-O
XLogP1.75
TPSA75.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(furan-2-ylmethylcarbamoyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8876913
N-(furan-2-ylmethylcarbamoyl)-2-(naphthalen-1-ylamino)acetamide
CID 18096502
2-(benzhydrylamino)-N-(furan-2-ylmethylcarbamoyl)acetamide
CID 7971062
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7193785
2-(dipropylamino)-N-(furan-2-ylmethylcarbamoyl)acetamide
CID 43061736
N-(furan-2-ylmethyl)-2-naphthalen-1-ylacetamide
CID 823822
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] furan-2-carboxylate
CID 2631632
2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-(furan-2-ylmethylcarbamoyl)acetamide
CID 9306254
N-(furan-2-ylmethylcarbamoyl)-2-[N-(2-hydroxypropyl)anilino]acetamide
CID 51106343
(2S)-2-[[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl]amino]propanoic acid
CID 83195218
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-hydroxy-2,2-diphenylacetate
CID 2675467
N-(furan-2-ylmethylcarbamoyl)-2-piperazin-1-ylacetamide
CID 43348702

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethylcarbamoyl)-2-isoquinolin-2-ium-2-ylacetamide?
The IUPAC name of N-(furan-2-ylmethylcarbamoyl)-2-isoquinolin-2-ium-2-ylacetamide (CID 8828950) is N-(furan-2-ylmethylcarbamoyl)-2-isoquinolin-2-ium-2-ylacetamide.
What is the SMILES notation for N-(furan-2-ylmethylcarbamoyl)-2-isoquinolin-2-ium-2-ylacetamide?
The canonical SMILES for N-(furan-2-ylmethylcarbamoyl)-2-isoquinolin-2-ium-2-ylacetamide is O=C(C[n+]1ccc2ccccc2c1)NC(=O)NCc1ccco1.
What is the InChIKey of N-(furan-2-ylmethylcarbamoyl)-2-isoquinolin-2-ium-2-ylacetamide?
The InChIKey is CZFZGDFGKXMYDC-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H15N3O3/c21-16(19-17(22)18-10-15-6-3-9-23-15)12-20-8-7-13-4-1-2-5-14(13)11-20/h1-9,11H,10,12H2,(H-,18,19,21,22)/p+1.
What are the key properties of N-(furan-2-ylmethylcarbamoyl)-2-isoquinolin-2-ium-2-ylacetamide?
N-(furan-2-ylmethylcarbamoyl)-2-isoquinolin-2-ium-2-ylacetamide has a molecular weight of 310.33 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethylcarbamoyl)-2-isoquinolin-2-ium-2-ylacetamide is sourced from PubChem (CID 8828950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).