5-benzoyl-N-(7-iodo-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-methoxybenzamide

C25H23IN2O3 — CID 22597775

IUPAC5-benzoyl-N-(7-iodo-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-methoxybenzamide
SMILESCOc1ccc(C(=O)c2ccccc2)cc1C(=O)Nc1cc(I)cc2c1CCN(C)C2
InChIInChI=1S/C25H23IN2O3/c1-28-11-10-20-18(15-28)12-19(26)14-22(20)27-25(30)21-13-17(8-9-23(21)31-2)24(29)16-6-4-3-5-7-16/h3-9,12-14H,10-11,15H2,1-2H3,(H,27,30)
InChIKeyPMRSETIJSQHJTO-UHFFFAOYSA-N
MW526.37 g/mol
LogP4.77
Rot. Bonds5

About 5-benzoyl-N-(7-iodo-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-methoxybenzamide

5-benzoyl-N-(7-iodo-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-methoxybenzamide (PubChem CID 22597775) has the molecular formula C25H23IN2O3 and a molecular weight of 526.37 g/mol. Its IUPAC name is 5-benzoyl-N-(7-iodo-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-methoxybenzamide.

Molecular Properties

Compound Name5-benzoyl-N-(7-iodo-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-methoxybenzamide
PubChem CID22597775
Molecular FormulaC25H23IN2O3
Molecular Weight526.37 g/mol
Exact Mass526.08
IUPAC Name5-benzoyl-N-(7-iodo-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-methoxybenzamide
SMILESCOc1ccc(C(=O)c2ccccc2)cc1C(=O)Nc1cc(I)cc2c1CCN(C)C2
InChIInChI=1S/C25H23IN2O3/c1-28-11-10-20-18(15-28)12-19(26)14-22(20)27-25(30)21-13-17(8-9-23(21)31-2)24(29)16-6-4-3-5-7-16/h3-9,12-14H,10-11,15H2,1-2H3,(H,27,30)
InChIKeyPMRSETIJSQHJTO-UHFFFAOYSA-N
XLogP4.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.37
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-N-(7-iodo-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-methoxybenzamide?
The IUPAC name of 5-benzoyl-N-(7-iodo-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-methoxybenzamide (CID 22597775) is 5-benzoyl-N-(7-iodo-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-methoxybenzamide.
What is the SMILES notation for 5-benzoyl-N-(7-iodo-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-methoxybenzamide?
The canonical SMILES for 5-benzoyl-N-(7-iodo-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-methoxybenzamide is COc1ccc(C(=O)c2ccccc2)cc1C(=O)Nc1cc(I)cc2c1CCN(C)C2.
What is the InChIKey of 5-benzoyl-N-(7-iodo-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-methoxybenzamide?
The InChIKey is PMRSETIJSQHJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23IN2O3/c1-28-11-10-20-18(15-28)12-19(26)14-22(20)27-25(30)21-13-17(8-9-23(21)31-2)24(29)16-6-4-3-5-7-16/h3-9,12-14H,10-11,15H2,1-2H3,(H,27,30).
What are the key properties of 5-benzoyl-N-(7-iodo-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-methoxybenzamide?
5-benzoyl-N-(7-iodo-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-methoxybenzamide has a molecular weight of 526.37 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyl-N-(7-iodo-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-methoxybenzamide is sourced from PubChem (CID 22597775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).