4-(1-benzofuran-2-yl)-N-pyridin-4-ylisoquinolin-6-amine

C22H15N3O — CID 122457666

IUPAC4-(1-benzofuran-2-yl)-N-pyridin-4-ylisoquinolin-6-amine
SMILESc1ccc2oc(-c3cncc4ccc(Nc5ccncc5)cc34)cc2c1
InChIInChI=1S/C22H15N3O/c1-2-4-21-15(3-1)11-22(26-21)20-14-24-13-16-5-6-18(12-19(16)20)25-17-7-9-23-10-8-17/h1-14H,(H,23,25)
InChIKeyQRVUQZWSKCKMJS-UHFFFAOYSA-N
MW337.38 g/mol
LogP5.79
Rot. Bonds3

About 4-(1-benzofuran-2-yl)-N-pyridin-4-ylisoquinolin-6-amine

4-(1-benzofuran-2-yl)-N-pyridin-4-ylisoquinolin-6-amine (PubChem CID 122457666) has the molecular formula C22H15N3O and a molecular weight of 337.38 g/mol. Its IUPAC name is 4-(1-benzofuran-2-yl)-N-pyridin-4-ylisoquinolin-6-amine.

Molecular Properties

Compound Name4-(1-benzofuran-2-yl)-N-pyridin-4-ylisoquinolin-6-amine
PubChem CID122457666
Molecular FormulaC22H15N3O
Molecular Weight337.38 g/mol
Exact Mass337.12
IUPAC Name4-(1-benzofuran-2-yl)-N-pyridin-4-ylisoquinolin-6-amine
SMILESc1ccc2oc(-c3cncc4ccc(Nc5ccncc5)cc34)cc2c1
InChIInChI=1S/C22H15N3O/c1-2-4-21-15(3-1)11-22(26-21)20-14-24-13-16-5-6-18(12-19(16)20)25-17-7-9-23-10-8-17/h1-14H,(H,23,25)
InChIKeyQRVUQZWSKCKMJS-UHFFFAOYSA-N
XLogP5.79
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.38
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-2-yl)-N-pyridin-4-ylisoquinolin-6-amine?
The IUPAC name of 4-(1-benzofuran-2-yl)-N-pyridin-4-ylisoquinolin-6-amine (CID 122457666) is 4-(1-benzofuran-2-yl)-N-pyridin-4-ylisoquinolin-6-amine.
What is the SMILES notation for 4-(1-benzofuran-2-yl)-N-pyridin-4-ylisoquinolin-6-amine?
The canonical SMILES for 4-(1-benzofuran-2-yl)-N-pyridin-4-ylisoquinolin-6-amine is c1ccc2oc(-c3cncc4ccc(Nc5ccncc5)cc34)cc2c1.
What is the InChIKey of 4-(1-benzofuran-2-yl)-N-pyridin-4-ylisoquinolin-6-amine?
The InChIKey is QRVUQZWSKCKMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O/c1-2-4-21-15(3-1)11-22(26-21)20-14-24-13-16-5-6-18(12-19(16)20)25-17-7-9-23-10-8-17/h1-14H,(H,23,25).
What are the key properties of 4-(1-benzofuran-2-yl)-N-pyridin-4-ylisoquinolin-6-amine?
4-(1-benzofuran-2-yl)-N-pyridin-4-ylisoquinolin-6-amine has a molecular weight of 337.38 g/mol, XLogP of 5.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-2-yl)-N-pyridin-4-ylisoquinolin-6-amine is sourced from PubChem (CID 122457666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).