N-[3-(azepan-1-ium-1-yl)propyl]-2-(3-methyl-1-oxoisoquinolin-2-yl)acetamide

C21H30N3O2+ — CID 5015970

IUPACN-[3-(azepan-1-ium-1-yl)propyl]-2-(3-methyl-1-oxoisoquinolin-2-yl)acetamide
SMILESCc1cc2ccccc2c(=O)n1CC(=O)NCCC[NH+]1CCCCCC1
InChIInChI=1S/C21H29N3O2/c1-17-15-18-9-4-5-10-19(18)21(26)24(17)16-20(25)22-11-8-14-23-12-6-2-3-7-13-23/h4-5,9-10,15H,2-3,6-8,11-14,16H2,1H3,(H,22,25)/p+1
InChIKeyZSOKZXAQPCNSNK-UHFFFAOYSA-O
MW356.49 g/mol
LogP1.28
Rot. Bonds6

About N-[3-(azepan-1-ium-1-yl)propyl]-2-(3-methyl-1-oxoisoquinolin-2-yl)acetamide

N-[3-(azepan-1-ium-1-yl)propyl]-2-(3-methyl-1-oxoisoquinolin-2-yl)acetamide (PubChem CID 5015970) has the molecular formula C21H30N3O2+ and a molecular weight of 356.49 g/mol. Its IUPAC name is N-[3-(azepan-1-ium-1-yl)propyl]-2-(3-methyl-1-oxoisoquinolin-2-yl)acetamide.

Molecular Properties

Compound NameN-[3-(azepan-1-ium-1-yl)propyl]-2-(3-methyl-1-oxoisoquinolin-2-yl)acetamide
PubChem CID5015970
Molecular FormulaC21H30N3O2+
Molecular Weight356.49 g/mol
Exact Mass356.23
IUPAC NameN-[3-(azepan-1-ium-1-yl)propyl]-2-(3-methyl-1-oxoisoquinolin-2-yl)acetamide
SMILESCc1cc2ccccc2c(=O)n1CC(=O)NCCC[NH+]1CCCCCC1
InChIInChI=1S/C21H29N3O2/c1-17-15-18-9-4-5-10-19(18)21(26)24(17)16-20(25)22-11-8-14-23-12-6-2-3-7-13-23/h4-5,9-10,15H,2-3,6-8,11-14,16H2,1H3,(H,22,25)/p+1
InChIKeyZSOKZXAQPCNSNK-UHFFFAOYSA-O
XLogP1.28
TPSA55.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-N-methyl-2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetamide
CID 4571287
2-(3-methyl-1-oxoisoquinolin-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 126478767
N-(4-bromo-2-methylphenyl)-2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetamide
CID 4571286
N-(2-methoxyphenyl)-2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetamide
CID 15993533
N-(2,4-dimethoxyphenyl)-2-(3-methyl-1-oxoisoquinolin-2-yl)acetamide
CID 5058844
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-(3-methyl-1-oxoisoquinolin-2-yl)acetamide
CID 3236169
(2E)-2-hydroxyimino-2-phenyl-N-(3-piperidin-1-ium-1-ylpropyl)acetamide
CID 7322149
N-(4-hydroxypentyl)-2-(2-methylindol-1-yl)acetamide
CID 107299993
2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methylisoquinolin-1-one
CID 5058983
N-[3-(azepan-1-ium-1-yl)propyl]-2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 3660975
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(3-pyrrolidin-1-ium-1-ylpropyl)butanamide
CID 9050347
N-(3-chloro-4-methylphenyl)-2-[4-oxo-3-(3-piperidin-1-ium-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide
CID 4132204

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-ium-1-yl)propyl]-2-(3-methyl-1-oxoisoquinolin-2-yl)acetamide?
The IUPAC name of N-[3-(azepan-1-ium-1-yl)propyl]-2-(3-methyl-1-oxoisoquinolin-2-yl)acetamide (CID 5015970) is N-[3-(azepan-1-ium-1-yl)propyl]-2-(3-methyl-1-oxoisoquinolin-2-yl)acetamide.
What is the SMILES notation for N-[3-(azepan-1-ium-1-yl)propyl]-2-(3-methyl-1-oxoisoquinolin-2-yl)acetamide?
The canonical SMILES for N-[3-(azepan-1-ium-1-yl)propyl]-2-(3-methyl-1-oxoisoquinolin-2-yl)acetamide is Cc1cc2ccccc2c(=O)n1CC(=O)NCCC[NH+]1CCCCCC1.
What is the InChIKey of N-[3-(azepan-1-ium-1-yl)propyl]-2-(3-methyl-1-oxoisoquinolin-2-yl)acetamide?
The InChIKey is ZSOKZXAQPCNSNK-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H29N3O2/c1-17-15-18-9-4-5-10-19(18)21(26)24(17)16-20(25)22-11-8-14-23-12-6-2-3-7-13-23/h4-5,9-10,15H,2-3,6-8,11-14,16H2,1H3,(H,22,25)/p+1.
What are the key properties of N-[3-(azepan-1-ium-1-yl)propyl]-2-(3-methyl-1-oxoisoquinolin-2-yl)acetamide?
N-[3-(azepan-1-ium-1-yl)propyl]-2-(3-methyl-1-oxoisoquinolin-2-yl)acetamide has a molecular weight of 356.49 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-ium-1-yl)propyl]-2-(3-methyl-1-oxoisoquinolin-2-yl)acetamide is sourced from PubChem (CID 5015970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).