N-[4-[1-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]ethyl]phenyl]propanamide

C24H27N3O3 — CID 46441324

IUPACN-[4-[1-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]ethyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C(C)NC(=O)CC2c3ccccc3C=CN2C(C)=O)cc1
InChIInChI=1S/C24H27N3O3/c1-4-23(29)26-20-11-9-18(10-12-20)16(2)25-24(30)15-22-21-8-6-5-7-19(21)13-14-27(22)17(3)28/h5-14,16,22H,4,15H2,1-3H3,(H,25,30)(H,26,29)
InChIKeyMVMRINDEQPIONN-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.18
Rot. Bonds6

About N-[4-[1-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]ethyl]phenyl]propanamide

N-[4-[1-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]ethyl]phenyl]propanamide (PubChem CID 46441324) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is N-[4-[1-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]ethyl]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[1-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]ethyl]phenyl]propanamide
PubChem CID46441324
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC NameN-[4-[1-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]ethyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C(C)NC(=O)CC2c3ccccc3C=CN2C(C)=O)cc1
InChIInChI=1S/C24H27N3O3/c1-4-23(29)26-20-11-9-18(10-12-20)16(2)25-24(30)15-22-21-8-6-5-7-19(21)13-14-27(22)17(3)28/h5-14,16,22H,4,15H2,1-3H3,(H,25,30)(H,26,29)
InChIKeyMVMRINDEQPIONN-UHFFFAOYSA-N
XLogP4.18
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[4-[1-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]ethyl]phenyl]propanamide with MolForge

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Related Compounds

2-(2-acetyl-1H-isoquinolin-1-yl)-N-[1-(4-ethoxyphenyl)ethyl]acetamide
CID 51292807
4-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]benzamide
CID 26009427
2-(2-acetyl-1H-isoquinolin-1-yl)-N-pentan-3-ylacetamide
CID 134044607
4-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N-methylbenzamide
CID 17478920
4-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N,N-diethylbenzamide
CID 17481724
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(1-ethyl-6-oxo-3-pyridinyl)acetamide
CID 60552472
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
CID 25356886
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(S)-(4-bromophenyl)-phenylmethyl]acetamide
CID 52909428
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-iodophenyl)acetamide
CID 43013559
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(2-methylphenyl)acetamide
CID 8872295
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 51707772
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-ethyl-2-hydroxypentyl)acetamide
CID 111115927

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]ethyl]phenyl]propanamide?
The IUPAC name of N-[4-[1-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]ethyl]phenyl]propanamide (CID 46441324) is N-[4-[1-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]ethyl]phenyl]propanamide.
What is the SMILES notation for N-[4-[1-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]ethyl]phenyl]propanamide?
The canonical SMILES for N-[4-[1-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]ethyl]phenyl]propanamide is CCC(=O)Nc1ccc(C(C)NC(=O)CC2c3ccccc3C=CN2C(C)=O)cc1.
What is the InChIKey of N-[4-[1-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]ethyl]phenyl]propanamide?
The InChIKey is MVMRINDEQPIONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-4-23(29)26-20-11-9-18(10-12-20)16(2)25-24(30)15-22-21-8-6-5-7-19(21)13-14-27(22)17(3)28/h5-14,16,22H,4,15H2,1-3H3,(H,25,30)(H,26,29).
What are the key properties of N-[4-[1-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]ethyl]phenyl]propanamide?
N-[4-[1-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]ethyl]phenyl]propanamide has a molecular weight of 405.50 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]ethyl]phenyl]propanamide is sourced from PubChem (CID 46441324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).