2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]acetamide

C20H28N3O3+ — CID 9473770

IUPAC2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]acetamide
SMILESC[C@H]1CCCC[NH+]1CCCNC(=O)CN1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C20H27N3O3/c1-15-7-4-5-11-22(15)12-6-10-21-18(24)14-23-19(25)13-16-8-2-3-9-17(16)20(23)26/h2-3,8-9,15H,4-7,10-14H2,1H3,(H,21,24)/p+1/t15-/m0/s1
InChIKeyQKACODYYLCJPGX-HNNXBMFYSA-O
MW358.46 g/mol
LogP0.18
Rot. Bonds6

About 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]acetamide

2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]acetamide (PubChem CID 9473770) has the molecular formula C20H28N3O3+ and a molecular weight of 358.46 g/mol. Its IUPAC name is 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]acetamide
PubChem CID9473770
Molecular FormulaC20H28N3O3+
Molecular Weight358.46 g/mol
Exact Mass358.21
IUPAC Name2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]acetamide
SMILESC[C@H]1CCCC[NH+]1CCCNC(=O)CN1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C20H27N3O3/c1-15-7-4-5-11-22(15)12-6-10-21-18(24)14-23-19(25)13-16-8-2-3-9-17(16)20(23)26/h2-3,8-9,15H,4-7,10-14H2,1H3,(H,21,24)/p+1/t15-/m0/s1
InChIKeyQKACODYYLCJPGX-HNNXBMFYSA-O
XLogP0.18
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 9143586
2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-(1-propylpiperidin-1-ium-4-yl)acetamide
CID 9293148
2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 9425239
N-[[4-(dimethylamino)phenyl]methyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide
CID 9305460
2-(1,3-dioxo-4H-isoquinolin-2-yl)-N'-methyl-N'-phenylacetohydrazide
CID 9480265
2-(2-oxopropyl)-4H-isoquinoline-1,3-dione
CID 62024142
2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[(1R)-1-phenylethyl]acetamide
CID 9032875
N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9472922
2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide
CID 9365776
2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]acetamide
CID 11944464
2-[(2-cyanophenyl)sulfonylamino]-N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]acetamide
CID 9473155
N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 9472669

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]acetamide?
The IUPAC name of 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]acetamide (CID 9473770) is 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]acetamide.
What is the SMILES notation for 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]acetamide?
The canonical SMILES for 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]acetamide is C[C@H]1CCCC[NH+]1CCCNC(=O)CN1C(=O)Cc2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]acetamide?
The InChIKey is QKACODYYLCJPGX-HNNXBMFYSA-O. The full InChI is InChI=1S/C20H27N3O3/c1-15-7-4-5-11-22(15)12-6-10-21-18(24)14-23-19(25)13-16-8-2-3-9-17(16)20(23)26/h2-3,8-9,15H,4-7,10-14H2,1H3,(H,21,24)/p+1/t15-/m0/s1.
What are the key properties of 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]acetamide?
2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]acetamide has a molecular weight of 358.46 g/mol, XLogP of 0.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]acetamide is sourced from PubChem (CID 9473770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).