2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]acetamide

C24H26N2O3 — CID 51883652

IUPAC2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]acetamide
SMILESC=CCOc1ccc(CN(C)C(=O)C[C@@H]2c3ccccc3C=CN2C(C)=O)cc1
InChIInChI=1S/C24H26N2O3/c1-4-15-29-21-11-9-19(10-12-21)17-25(3)24(28)16-23-22-8-6-5-7-20(22)13-14-26(23)18(2)27/h4-14,23H,1,15-17H2,2-3H3/t23-/m1/s1
InChIKeyUVSLRQXSETXTKH-HSZRJFAPSA-N
MW390.48 g/mol
LogP4.17
Rot. Bonds7

About 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]acetamide

2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]acetamide (PubChem CID 51883652) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]acetamide
PubChem CID51883652
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]acetamide
SMILESC=CCOc1ccc(CN(C)C(=O)C[C@@H]2c3ccccc3C=CN2C(C)=O)cc1
InChIInChI=1S/C24H26N2O3/c1-4-15-29-21-11-9-19(10-12-21)17-25(3)24(28)16-23-22-8-6-5-7-20(22)13-14-26(23)18(2)27/h4-14,23H,1,15-17H2,2-3H3/t23-/m1/s1
InChIKeyUVSLRQXSETXTKH-HSZRJFAPSA-N
XLogP4.17
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]acetamide (CID 51883652) is 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]acetamide is C=CCOc1ccc(CN(C)C(=O)C[C@@H]2c3ccccc3C=CN2C(C)=O)cc1.
What is the InChIKey of 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]acetamide?
The InChIKey is UVSLRQXSETXTKH-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-4-15-29-21-11-9-19(10-12-21)17-25(3)24(28)16-23-22-8-6-5-7-20(22)13-14-26(23)18(2)27/h4-14,23H,1,15-17H2,2-3H3/t23-/m1/s1.
What are the key properties of 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]acetamide?
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]acetamide has a molecular weight of 390.48 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]acetamide is sourced from PubChem (CID 51883652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).