3-methoxy-N-(3-pyridin-2-ylisoquinolin-1-yl)benzamide

C22H17N3O2 — CID 14040418

IUPAC3-methoxy-N-(3-pyridin-2-ylisoquinolin-1-yl)benzamide
SMILESCOc1cccc(C(=O)Nc2nc(-c3ccccn3)cc3ccccc23)c1
InChIInChI=1S/C22H17N3O2/c1-27-17-9-6-8-16(13-17)22(26)25-21-18-10-3-2-7-15(18)14-20(24-21)19-11-4-5-12-23-19/h2-14H,1H3,(H,24,25,26)
InChIKeyJLPKBIXXUUALFJ-UHFFFAOYSA-N
MW355.40 g/mol
LogP4.56
Rot. Bonds4

About 3-methoxy-N-(3-pyridin-2-ylisoquinolin-1-yl)benzamide

3-methoxy-N-(3-pyridin-2-ylisoquinolin-1-yl)benzamide (PubChem CID 14040418) has the molecular formula C22H17N3O2 and a molecular weight of 355.40 g/mol. Its IUPAC name is 3-methoxy-N-(3-pyridin-2-ylisoquinolin-1-yl)benzamide.

Molecular Properties

Compound Name3-methoxy-N-(3-pyridin-2-ylisoquinolin-1-yl)benzamide
PubChem CID14040418
Molecular FormulaC22H17N3O2
Molecular Weight355.40 g/mol
Exact Mass355.13
IUPAC Name3-methoxy-N-(3-pyridin-2-ylisoquinolin-1-yl)benzamide
SMILESCOc1cccc(C(=O)Nc2nc(-c3ccccn3)cc3ccccc23)c1
InChIInChI=1S/C22H17N3O2/c1-27-17-9-6-8-16(13-17)22(26)25-21-18-10-3-2-7-15(18)14-20(24-21)19-11-4-5-12-23-19/h2-14H,1H3,(H,24,25,26)
InChIKeyJLPKBIXXUUALFJ-UHFFFAOYSA-N
XLogP4.56
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-(3-pyridin-2-ylisoquinolin-1-yl)benzamide?
The IUPAC name of 3-methoxy-N-(3-pyridin-2-ylisoquinolin-1-yl)benzamide (CID 14040418) is 3-methoxy-N-(3-pyridin-2-ylisoquinolin-1-yl)benzamide.
What is the SMILES notation for 3-methoxy-N-(3-pyridin-2-ylisoquinolin-1-yl)benzamide?
The canonical SMILES for 3-methoxy-N-(3-pyridin-2-ylisoquinolin-1-yl)benzamide is COc1cccc(C(=O)Nc2nc(-c3ccccn3)cc3ccccc23)c1.
What is the InChIKey of 3-methoxy-N-(3-pyridin-2-ylisoquinolin-1-yl)benzamide?
The InChIKey is JLPKBIXXUUALFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O2/c1-27-17-9-6-8-16(13-17)22(26)25-21-18-10-3-2-7-15(18)14-20(24-21)19-11-4-5-12-23-19/h2-14H,1H3,(H,24,25,26).
What are the key properties of 3-methoxy-N-(3-pyridin-2-ylisoquinolin-1-yl)benzamide?
3-methoxy-N-(3-pyridin-2-ylisoquinolin-1-yl)benzamide has a molecular weight of 355.40 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-(3-pyridin-2-ylisoquinolin-1-yl)benzamide is sourced from PubChem (CID 14040418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).