N-isoquinolin-1-yl-3,4-dimethoxy-N-phenylbenzamide

C24H20N2O3 — CID 25215846

IUPACN-isoquinolin-1-yl-3,4-dimethoxy-N-phenylbenzamide
SMILESCOc1ccc(C(=O)N(c2ccccc2)c2nccc3ccccc23)cc1OC
InChIInChI=1S/C24H20N2O3/c1-28-21-13-12-18(16-22(21)29-2)24(27)26(19-9-4-3-5-10-19)23-20-11-7-6-8-17(20)14-15-25-23/h3-16H,1-2H3
InChIKeyBSIMXFAUKMYHNC-UHFFFAOYSA-N
MW384.44 g/mol
LogP5.23
Rot. Bonds5

About N-isoquinolin-1-yl-3,4-dimethoxy-N-phenylbenzamide

N-isoquinolin-1-yl-3,4-dimethoxy-N-phenylbenzamide (PubChem CID 25215846) has the molecular formula C24H20N2O3 and a molecular weight of 384.44 g/mol. Its IUPAC name is N-isoquinolin-1-yl-3,4-dimethoxy-N-phenylbenzamide.

Molecular Properties

Compound NameN-isoquinolin-1-yl-3,4-dimethoxy-N-phenylbenzamide
PubChem CID25215846
Molecular FormulaC24H20N2O3
Molecular Weight384.44 g/mol
Exact Mass384.15
IUPAC NameN-isoquinolin-1-yl-3,4-dimethoxy-N-phenylbenzamide
SMILESCOc1ccc(C(=O)N(c2ccccc2)c2nccc3ccccc23)cc1OC
InChIInChI=1S/C24H20N2O3/c1-28-21-13-12-18(16-22(21)29-2)24(27)26(19-9-4-3-5-10-19)23-20-11-7-6-8-17(20)14-15-25-23/h3-16H,1-2H3
InChIKeyBSIMXFAUKMYHNC-UHFFFAOYSA-N
XLogP5.23
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.44
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-isoquinolin-1-yl-3,4-dimethoxy-N-phenylbenzamide?
The IUPAC name of N-isoquinolin-1-yl-3,4-dimethoxy-N-phenylbenzamide (CID 25215846) is N-isoquinolin-1-yl-3,4-dimethoxy-N-phenylbenzamide.
What is the SMILES notation for N-isoquinolin-1-yl-3,4-dimethoxy-N-phenylbenzamide?
The canonical SMILES for N-isoquinolin-1-yl-3,4-dimethoxy-N-phenylbenzamide is COc1ccc(C(=O)N(c2ccccc2)c2nccc3ccccc23)cc1OC.
What is the InChIKey of N-isoquinolin-1-yl-3,4-dimethoxy-N-phenylbenzamide?
The InChIKey is BSIMXFAUKMYHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O3/c1-28-21-13-12-18(16-22(21)29-2)24(27)26(19-9-4-3-5-10-19)23-20-11-7-6-8-17(20)14-15-25-23/h3-16H,1-2H3.
What are the key properties of N-isoquinolin-1-yl-3,4-dimethoxy-N-phenylbenzamide?
N-isoquinolin-1-yl-3,4-dimethoxy-N-phenylbenzamide has a molecular weight of 384.44 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-isoquinolin-1-yl-3,4-dimethoxy-N-phenylbenzamide is sourced from PubChem (CID 25215846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).