2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N-benzylbenzamide

C27H25N3O3 — CID 43052968

IUPAC2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N-benzylbenzamide
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1ccccc1C(=O)NCc1ccccc1
InChIInChI=1S/C27H25N3O3/c1-19(31)30-16-15-21-11-5-6-12-22(21)25(30)17-26(32)29-24-14-8-7-13-23(24)27(33)28-18-20-9-3-2-4-10-20/h2-16,25H,17-18H2,1H3,(H,28,33)(H,29,32)
InChIKeyRPVOYNKYWMGWIZ-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.52
Rot. Bonds6

About 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N-benzylbenzamide

2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N-benzylbenzamide (PubChem CID 43052968) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N-benzylbenzamide.

Molecular Properties

Compound Name2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N-benzylbenzamide
PubChem CID43052968
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N-benzylbenzamide
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1ccccc1C(=O)NCc1ccccc1
InChIInChI=1S/C27H25N3O3/c1-19(31)30-16-15-21-11-5-6-12-22(21)25(30)17-26(32)29-24-14-8-7-13-23(24)27(33)28-18-20-9-3-2-4-10-20/h2-16,25H,17-18H2,1H3,(H,28,33)(H,29,32)
InChIKeyRPVOYNKYWMGWIZ-UHFFFAOYSA-N
XLogP4.52
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(2-methylphenyl)acetamide
CID 8872295
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-phenylacetamide
CID 8870960
N-(3-acetamido-2-methylphenyl)-2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetamide
CID 30886465
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2,3-dichlorophenyl)acetamide
CID 51229591
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(1H-indazol-7-yl)acetamide
CID 34202769
dimethyl 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
CID 55412203
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2-hydroxyethyl)acetamide
CID 78819865
4-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N-methylbenzamide
CID 17478920
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N'-[2-(4-fluorophenyl)acetyl]acetohydrazide
CID 9091953
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(1,2-dihydroacenaphthylen-5-yl)acetamide
CID 34575285
N'-[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-4-ethylbenzohydrazide
CID 9088106
4-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]benzamide
CID 26009427

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N-benzylbenzamide?
The IUPAC name of 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N-benzylbenzamide (CID 43052968) is 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N-benzylbenzamide.
What is the SMILES notation for 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N-benzylbenzamide?
The canonical SMILES for 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N-benzylbenzamide is CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1ccccc1C(=O)NCc1ccccc1.
What is the InChIKey of 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N-benzylbenzamide?
The InChIKey is RPVOYNKYWMGWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-19(31)30-16-15-21-11-5-6-12-22(21)25(30)17-26(32)29-24-14-8-7-13-23(24)27(33)28-18-20-9-3-2-4-10-20/h2-16,25H,17-18H2,1H3,(H,28,33)(H,29,32).
What are the key properties of 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N-benzylbenzamide?
2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N-benzylbenzamide has a molecular weight of 439.52 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N-benzylbenzamide is sourced from PubChem (CID 43052968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).