2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]acetamide

C22H22N2O3 — CID 9091672

IUPAC2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]acetamide
SMILESCC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N[C@H]1CCOc2ccccc21
InChIInChI=1S/C22H22N2O3/c1-15(25)24-12-10-16-6-2-3-7-17(16)20(24)14-22(26)23-19-11-13-27-21-9-5-4-8-18(19)21/h2-10,12,19-20H,11,13-14H2,1H3,(H,23,26)/t19-,20+/m0/s1
InChIKeyIIXZAPCNUDEFFA-VQTJNVASSA-N
MW362.43 g/mol
LogP3.59
Rot. Bonds3

About 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]acetamide

2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]acetamide (PubChem CID 9091672) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]acetamide.

Molecular Properties

Compound Name2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]acetamide
PubChem CID9091672
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]acetamide
SMILESCC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N[C@H]1CCOc2ccccc21
InChIInChI=1S/C22H22N2O3/c1-15(25)24-12-10-16-6-2-3-7-17(16)20(24)14-22(26)23-19-11-13-27-21-9-5-4-8-18(19)21/h2-10,12,19-20H,11,13-14H2,1H3,(H,23,26)/t19-,20+/m0/s1
InChIKeyIIXZAPCNUDEFFA-VQTJNVASSA-N
XLogP3.59
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(2-methylphenyl)acetamide
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2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(1-adamantyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]acetamide?
The IUPAC name of 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]acetamide (CID 9091672) is 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]acetamide.
What is the SMILES notation for 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]acetamide?
The canonical SMILES for 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]acetamide is CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N[C@H]1CCOc2ccccc21.
What is the InChIKey of 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]acetamide?
The InChIKey is IIXZAPCNUDEFFA-VQTJNVASSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-15(25)24-12-10-16-6-2-3-7-17(16)20(24)14-22(26)23-19-11-13-27-21-9-5-4-8-18(19)21/h2-10,12,19-20H,11,13-14H2,1H3,(H,23,26)/t19-,20+/m0/s1.
What are the key properties of 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]acetamide?
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]acetamide has a molecular weight of 362.43 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 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-[(4S)-3,4-dihydro-2H-chromen-4-yl]acetamide is sourced from PubChem (CID 9091672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).