1-(3-chloro-4-methoxyphenyl)-3-pyridin-4-ylisoquinoline

C21H15ClN2O — CID 58658850

IUPAC1-(3-chloro-4-methoxyphenyl)-3-pyridin-4-ylisoquinoline
SMILESCOc1ccc(-c2nc(-c3ccncc3)cc3ccccc23)cc1Cl
InChIInChI=1S/C21H15ClN2O/c1-25-20-7-6-16(12-18(20)22)21-17-5-3-2-4-15(17)13-19(24-21)14-8-10-23-11-9-14/h2-13H,1H3
InChIKeyBTJVEGSOOLQLNF-UHFFFAOYSA-N
MW346.82 g/mol
LogP5.63
Rot. Bonds3

About 1-(3-chloro-4-methoxyphenyl)-3-pyridin-4-ylisoquinoline

1-(3-chloro-4-methoxyphenyl)-3-pyridin-4-ylisoquinoline (PubChem CID 58658850) has the molecular formula C21H15ClN2O and a molecular weight of 346.82 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-pyridin-4-ylisoquinoline.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-3-pyridin-4-ylisoquinoline
PubChem CID58658850
Molecular FormulaC21H15ClN2O
Molecular Weight346.82 g/mol
Exact Mass346.09
IUPAC Name1-(3-chloro-4-methoxyphenyl)-3-pyridin-4-ylisoquinoline
SMILESCOc1ccc(-c2nc(-c3ccncc3)cc3ccccc23)cc1Cl
InChIInChI=1S/C21H15ClN2O/c1-25-20-7-6-16(12-18(20)22)21-17-5-3-2-4-15(17)13-19(24-21)14-8-10-23-11-9-14/h2-13H,1H3
InChIKeyBTJVEGSOOLQLNF-UHFFFAOYSA-N
XLogP5.63
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.82
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-pyridin-4-ylisoquinoline?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-pyridin-4-ylisoquinoline (CID 58658850) is 1-(3-chloro-4-methoxyphenyl)-3-pyridin-4-ylisoquinoline.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-pyridin-4-ylisoquinoline?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-pyridin-4-ylisoquinoline is COc1ccc(-c2nc(-c3ccncc3)cc3ccccc23)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-pyridin-4-ylisoquinoline?
The InChIKey is BTJVEGSOOLQLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O/c1-25-20-7-6-16(12-18(20)22)21-17-5-3-2-4-15(17)13-19(24-21)14-8-10-23-11-9-14/h2-13H,1H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-pyridin-4-ylisoquinoline?
1-(3-chloro-4-methoxyphenyl)-3-pyridin-4-ylisoquinoline has a molecular weight of 346.82 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-3-pyridin-4-ylisoquinoline is sourced from PubChem (CID 58658850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).