N-(3-isoquinolin-7-yl-4-methylphenyl)-3-methoxy-5-methylbenzamide

C25H22N2O2 — CID 50995230

IUPACN-(3-isoquinolin-7-yl-4-methylphenyl)-3-methoxy-5-methylbenzamide
SMILESCOc1cc(C)cc(C(=O)Nc2ccc(C)c(-c3ccc4ccncc4c3)c2)c1
InChIInChI=1S/C25H22N2O2/c1-16-10-20(13-23(11-16)29-3)25(28)27-22-7-4-17(2)24(14-22)19-6-5-18-8-9-26-15-21(18)12-19/h4-15H,1-3H3,(H,27,28)
InChIKeyKTCLLTDNDIGUAN-UHFFFAOYSA-N
MW382.46 g/mol
LogP5.78
Rot. Bonds4

About N-(3-isoquinolin-7-yl-4-methylphenyl)-3-methoxy-5-methylbenzamide

N-(3-isoquinolin-7-yl-4-methylphenyl)-3-methoxy-5-methylbenzamide (PubChem CID 50995230) has the molecular formula C25H22N2O2 and a molecular weight of 382.46 g/mol. Its IUPAC name is N-(3-isoquinolin-7-yl-4-methylphenyl)-3-methoxy-5-methylbenzamide.

Molecular Properties

Compound NameN-(3-isoquinolin-7-yl-4-methylphenyl)-3-methoxy-5-methylbenzamide
PubChem CID50995230
Molecular FormulaC25H22N2O2
Molecular Weight382.46 g/mol
Exact Mass382.17
IUPAC NameN-(3-isoquinolin-7-yl-4-methylphenyl)-3-methoxy-5-methylbenzamide
SMILESCOc1cc(C)cc(C(=O)Nc2ccc(C)c(-c3ccc4ccncc4c3)c2)c1
InChIInChI=1S/C25H22N2O2/c1-16-10-20(13-23(11-16)29-3)25(28)27-22-7-4-17(2)24(14-22)19-6-5-18-8-9-26-15-21(18)12-19/h4-15H,1-3H3,(H,27,28)
InChIKeyKTCLLTDNDIGUAN-UHFFFAOYSA-N
XLogP5.78
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.46
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-isoquinolin-7-yl-4-methylphenyl)-3-methoxy-5-methylbenzamide?
The IUPAC name of N-(3-isoquinolin-7-yl-4-methylphenyl)-3-methoxy-5-methylbenzamide (CID 50995230) is N-(3-isoquinolin-7-yl-4-methylphenyl)-3-methoxy-5-methylbenzamide.
What is the SMILES notation for N-(3-isoquinolin-7-yl-4-methylphenyl)-3-methoxy-5-methylbenzamide?
The canonical SMILES for N-(3-isoquinolin-7-yl-4-methylphenyl)-3-methoxy-5-methylbenzamide is COc1cc(C)cc(C(=O)Nc2ccc(C)c(-c3ccc4ccncc4c3)c2)c1.
What is the InChIKey of N-(3-isoquinolin-7-yl-4-methylphenyl)-3-methoxy-5-methylbenzamide?
The InChIKey is KTCLLTDNDIGUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O2/c1-16-10-20(13-23(11-16)29-3)25(28)27-22-7-4-17(2)24(14-22)19-6-5-18-8-9-26-15-21(18)12-19/h4-15H,1-3H3,(H,27,28).
What are the key properties of N-(3-isoquinolin-7-yl-4-methylphenyl)-3-methoxy-5-methylbenzamide?
N-(3-isoquinolin-7-yl-4-methylphenyl)-3-methoxy-5-methylbenzamide has a molecular weight of 382.46 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-isoquinolin-7-yl-4-methylphenyl)-3-methoxy-5-methylbenzamide is sourced from PubChem (CID 50995230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).