2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide

C26H27N5O2 — CID 41183228

IUPAC2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
SMILESCC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C26H27N5O2/c1-18(32)30-16-14-19-7-4-5-8-22(19)23(30)17-25(33)27-21-12-10-20(11-13-21)26-29-28-24-9-3-2-6-15-31(24)26/h4-5,7-8,10-14,16,23H,2-3,6,9,15,17H2,1H3,(H,27,33)/t23-/m0/s1
InChIKeyFEODFWDOAPOSOC-QHCPKHFHSA-N
MW441.54 g/mol
LogP4.57
Rot. Bonds4

About 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide

2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide (PubChem CID 41183228) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
PubChem CID41183228
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
SMILESCC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C26H27N5O2/c1-18(32)30-16-14-19-7-4-5-8-22(19)23(30)17-25(33)27-21-12-10-20(11-13-21)26-29-28-24-9-3-2-6-15-31(24)26/h4-5,7-8,10-14,16,23H,2-3,6,9,15,17H2,1H3,(H,27,33)/t23-/m0/s1
InChIKeyFEODFWDOAPOSOC-QHCPKHFHSA-N
XLogP4.57
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide with MolForge

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Related Compounds

2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 25435796
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-phenylacetamide
CID 8870960
4-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]benzamide
CID 26009427
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 39996305
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
CID 25356886
4-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N-methylbenzamide
CID 17478920
2-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 2366584
2-amino-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 119264296
2-(methylamino)-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]acetamide
CID 120704440
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[4-(phenylsulfamoyl)phenyl]acetamide
CID 42934924
4-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N,N-diethylbenzamide
CID 17481724
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 51707772

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The IUPAC name of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide (CID 41183228) is 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide.
What is the SMILES notation for 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The canonical SMILES for 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide is CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1.
What is the InChIKey of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The InChIKey is FEODFWDOAPOSOC-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-18(32)30-16-14-19-7-4-5-8-22(19)23(30)17-25(33)27-21-12-10-20(11-13-21)26-29-28-24-9-3-2-6-15-31(24)26/h4-5,7-8,10-14,16,23H,2-3,6,9,15,17H2,1H3,(H,27,33)/t23-/m0/s1.
What are the key properties of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide has a molecular weight of 441.54 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide is sourced from PubChem (CID 41183228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).