N-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide

C26H24N4O5S — CID 139033918

IUPACN-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1NC(=O)Cc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C26H24N4O5S/c1-35-24-11-10-19(36(33,34)30-13-12-17-6-2-3-7-18(17)16-30)14-23(24)27-25(31)15-22-20-8-4-5-9-21(20)26(32)29-28-22/h2-11,14H,12-13,15-16H2,1H3,(H,27,31)(H,29,32)
InChIKeyOBCUZJPWFQZKTN-UHFFFAOYSA-N
MW504.57 g/mol
LogP2.86
Rot. Bonds6

About N-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide

N-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide (PubChem CID 139033918) has the molecular formula C26H24N4O5S and a molecular weight of 504.57 g/mol. Its IUPAC name is N-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
PubChem CID139033918
Molecular FormulaC26H24N4O5S
Molecular Weight504.57 g/mol
Exact Mass504.15
IUPAC NameN-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1NC(=O)Cc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C26H24N4O5S/c1-35-24-11-10-19(36(33,34)30-13-12-17-6-2-3-7-18(17)16-30)14-23(24)27-25(31)15-22-20-8-4-5-9-21(20)26(32)29-28-22/h2-11,14H,12-13,15-16H2,1H3,(H,27,31)(H,29,32)
InChIKeyOBCUZJPWFQZKTN-UHFFFAOYSA-N
XLogP2.86
TPSA121.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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N-[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]-4-oxo-3-propylphthalazine-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
The IUPAC name of N-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide (CID 139033918) is N-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide.
What is the SMILES notation for N-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
The canonical SMILES for N-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide is COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1NC(=O)Cc1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
The InChIKey is OBCUZJPWFQZKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O5S/c1-35-24-11-10-19(36(33,34)30-13-12-17-6-2-3-7-18(17)16-30)14-23(24)27-25(31)15-22-20-8-4-5-9-21(20)26(32)29-28-22/h2-11,14H,12-13,15-16H2,1H3,(H,27,31)(H,29,32).
What are the key properties of N-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
N-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide has a molecular weight of 504.57 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide is sourced from PubChem (CID 139033918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).