N-benzyl-2-[4-(1-oxo-2H-isoquinoline-3-carbonyl)piperazin-1-yl]acetamide

C23H24N4O3 — CID 37118871

IUPACN-benzyl-2-[4-(1-oxo-2H-isoquinoline-3-carbonyl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(C(=O)c2cc3ccccc3c(=O)[nH]2)CC1)NCc1ccccc1
InChIInChI=1S/C23H24N4O3/c28-21(24-15-17-6-2-1-3-7-17)16-26-10-12-27(13-11-26)23(30)20-14-18-8-4-5-9-19(18)22(29)25-20/h1-9,14H,10-13,15-16H2,(H,24,28)(H,25,29)
InChIKeyUALQPWXDYUTRHG-UHFFFAOYSA-N
MW404.47 g/mol
LogP1.60
Rot. Bonds5

About N-benzyl-2-[4-(1-oxo-2H-isoquinoline-3-carbonyl)piperazin-1-yl]acetamide

N-benzyl-2-[4-(1-oxo-2H-isoquinoline-3-carbonyl)piperazin-1-yl]acetamide (PubChem CID 37118871) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is N-benzyl-2-[4-(1-oxo-2H-isoquinoline-3-carbonyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-(1-oxo-2H-isoquinoline-3-carbonyl)piperazin-1-yl]acetamide
PubChem CID37118871
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC NameN-benzyl-2-[4-(1-oxo-2H-isoquinoline-3-carbonyl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(C(=O)c2cc3ccccc3c(=O)[nH]2)CC1)NCc1ccccc1
InChIInChI=1S/C23H24N4O3/c28-21(24-15-17-6-2-1-3-7-17)16-26-10-12-27(13-11-26)23(30)20-14-18-8-4-5-9-19(18)22(29)25-20/h1-9,14H,10-13,15-16H2,(H,24,28)(H,25,29)
InChIKeyUALQPWXDYUTRHG-UHFFFAOYSA-N
XLogP1.60
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-benzyl-2-[4-(1-oxo-2H-isoquinoline-3-carbonyl)piperazin-1-yl]acetamide with MolForge

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Related Compounds

3-[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one
CID 36548987
3-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-2H-isoquinolin-1-one
CID 34741011
3-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]-2H-isoquinolin-1-one
CID 36513690
2-[4-(2-aminobenzoyl)piperazin-1-yl]-N-benzylacetamide;dihydrochloride
CID 119946370
3-(4-pyridin-4-ylpiperazine-1-carbonyl)-2H-isoquinolin-1-one
CID 56810086
3-[4-(methylaminomethyl)piperidine-1-carbonyl]-2H-isoquinolin-1-one;hydrochloride
CID 119542618
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-N-benzylacetamide
CID 17441066
N-benzyl-2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]acetamide
CID 18140436
3-[4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one
CID 37279964
3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2H-isoquinolin-1-one
CID 120660187
N-benzyl-2-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]acetamide
CID 134006985
N-benzyl-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]acetamide
CID 30636341

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-(1-oxo-2H-isoquinoline-3-carbonyl)piperazin-1-yl]acetamide?
The IUPAC name of N-benzyl-2-[4-(1-oxo-2H-isoquinoline-3-carbonyl)piperazin-1-yl]acetamide (CID 37118871) is N-benzyl-2-[4-(1-oxo-2H-isoquinoline-3-carbonyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[4-(1-oxo-2H-isoquinoline-3-carbonyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-benzyl-2-[4-(1-oxo-2H-isoquinoline-3-carbonyl)piperazin-1-yl]acetamide is O=C(CN1CCN(C(=O)c2cc3ccccc3c(=O)[nH]2)CC1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[4-(1-oxo-2H-isoquinoline-3-carbonyl)piperazin-1-yl]acetamide?
The InChIKey is UALQPWXDYUTRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c28-21(24-15-17-6-2-1-3-7-17)16-26-10-12-27(13-11-26)23(30)20-14-18-8-4-5-9-19(18)22(29)25-20/h1-9,14H,10-13,15-16H2,(H,24,28)(H,25,29).
What are the key properties of N-benzyl-2-[4-(1-oxo-2H-isoquinoline-3-carbonyl)piperazin-1-yl]acetamide?
N-benzyl-2-[4-(1-oxo-2H-isoquinoline-3-carbonyl)piperazin-1-yl]acetamide has a molecular weight of 404.47 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-(1-oxo-2H-isoquinoline-3-carbonyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 37118871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).