4-[[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-methylamino]methyl]-N-methylbenzamide

C23H25N3O3 — CID 8967908

IUPAC4-[[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-methylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)C[C@H]2c3ccccc3C=CN2C(C)=O)cc1
InChIInChI=1S/C23H25N3O3/c1-16(27)26-13-12-18-6-4-5-7-20(18)21(26)14-22(28)25(3)15-17-8-10-19(11-9-17)23(29)24-2/h4-13,21H,14-15H2,1-3H3,(H,24,29)/t21-/m0/s1
InChIKeyZQJSOQXQYKDCHO-NRFANRHFSA-N
MW391.47 g/mol
LogP2.97
Rot. Bonds5

About 4-[[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-methylamino]methyl]-N-methylbenzamide

4-[[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-methylamino]methyl]-N-methylbenzamide (PubChem CID 8967908) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 4-[[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-methylamino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-methylamino]methyl]-N-methylbenzamide
PubChem CID8967908
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name4-[[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-methylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)C[C@H]2c3ccccc3C=CN2C(C)=O)cc1
InChIInChI=1S/C23H25N3O3/c1-16(27)26-13-12-18-6-4-5-7-20(18)21(26)14-22(28)25(3)15-17-8-10-19(11-9-17)23(29)24-2/h4-13,21H,14-15H2,1-3H3,(H,24,29)/t21-/m0/s1
InChIKeyZQJSOQXQYKDCHO-NRFANRHFSA-N
XLogP2.97
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]acetamide
CID 51883652
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CID 110886135
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[(2,4-dichlorophenyl)methyl]-N-methylacetamide
CID 51870085
N'-[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-4-ethylbenzohydrazide
CID 9088106
2-(2-acetyl-1H-isoquinolin-1-yl)-N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]acetamide
CID 166197427
2-(2-acetyl-1H-isoquinolin-1-yl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)acetamide
CID 111596114
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N'-[2-(4-fluorophenyl)acetyl]acetohydrazide
CID 9091953
4-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]benzamide
CID 26009427
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 29261700
4-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-4-oxobutanoic acid
CID 60699252
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]acetamide
CID 18117485
N-(3-acetamido-2-methylphenyl)-2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-methylamino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-methylamino]methyl]-N-methylbenzamide (CID 8967908) is 4-[[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-methylamino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-methylamino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-methylamino]methyl]-N-methylbenzamide is CNC(=O)c1ccc(CN(C)C(=O)C[C@H]2c3ccccc3C=CN2C(C)=O)cc1.
What is the InChIKey of 4-[[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-methylamino]methyl]-N-methylbenzamide?
The InChIKey is ZQJSOQXQYKDCHO-NRFANRHFSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-16(27)26-13-12-18-6-4-5-7-20(18)21(26)14-22(28)25(3)15-17-8-10-19(11-9-17)23(29)24-2/h4-13,21H,14-15H2,1-3H3,(H,24,29)/t21-/m0/s1.
What are the key properties of 4-[[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-methylamino]methyl]-N-methylbenzamide?
4-[[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-methylamino]methyl]-N-methylbenzamide has a molecular weight of 391.47 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-methylamino]methyl]-N-methylbenzamide is sourced from PubChem (CID 8967908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).