4-[(4-bromophenyl)methyl]-8-methoxy-3-piperidin-1-ylisoquinoline

C22H23BrN2O — CID 71151920

IUPAC4-[(4-bromophenyl)methyl]-8-methoxy-3-piperidin-1-ylisoquinoline
SMILESCOc1cccc2c(Cc3ccc(Br)cc3)c(N3CCCCC3)ncc12
InChIInChI=1S/C22H23BrN2O/c1-26-21-7-5-6-18-19(14-16-8-10-17(23)11-9-16)22(24-15-20(18)21)25-12-3-2-4-13-25/h5-11,15H,2-4,12-14H2,1H3
InChIKeyYOETURNYQWMBAP-UHFFFAOYSA-N
MW411.34 g/mol
LogP5.59
Rot. Bonds4

About 4-[(4-bromophenyl)methyl]-8-methoxy-3-piperidin-1-ylisoquinoline

4-[(4-bromophenyl)methyl]-8-methoxy-3-piperidin-1-ylisoquinoline (PubChem CID 71151920) has the molecular formula C22H23BrN2O and a molecular weight of 411.34 g/mol. Its IUPAC name is 4-[(4-bromophenyl)methyl]-8-methoxy-3-piperidin-1-ylisoquinoline.

Molecular Properties

Compound Name4-[(4-bromophenyl)methyl]-8-methoxy-3-piperidin-1-ylisoquinoline
PubChem CID71151920
Molecular FormulaC22H23BrN2O
Molecular Weight411.34 g/mol
Exact Mass410.10
IUPAC Name4-[(4-bromophenyl)methyl]-8-methoxy-3-piperidin-1-ylisoquinoline
SMILESCOc1cccc2c(Cc3ccc(Br)cc3)c(N3CCCCC3)ncc12
InChIInChI=1S/C22H23BrN2O/c1-26-21-7-5-6-18-19(14-16-8-10-17(23)11-9-16)22(24-15-20(18)21)25-12-3-2-4-13-25/h5-11,15H,2-4,12-14H2,1H3
InChIKeyYOETURNYQWMBAP-UHFFFAOYSA-N
XLogP5.59
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.34
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)methyl]-8-methoxy-3-piperidin-1-ylisoquinoline?
The IUPAC name of 4-[(4-bromophenyl)methyl]-8-methoxy-3-piperidin-1-ylisoquinoline (CID 71151920) is 4-[(4-bromophenyl)methyl]-8-methoxy-3-piperidin-1-ylisoquinoline.
What is the SMILES notation for 4-[(4-bromophenyl)methyl]-8-methoxy-3-piperidin-1-ylisoquinoline?
The canonical SMILES for 4-[(4-bromophenyl)methyl]-8-methoxy-3-piperidin-1-ylisoquinoline is COc1cccc2c(Cc3ccc(Br)cc3)c(N3CCCCC3)ncc12.
What is the InChIKey of 4-[(4-bromophenyl)methyl]-8-methoxy-3-piperidin-1-ylisoquinoline?
The InChIKey is YOETURNYQWMBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O/c1-26-21-7-5-6-18-19(14-16-8-10-17(23)11-9-16)22(24-15-20(18)21)25-12-3-2-4-13-25/h5-11,15H,2-4,12-14H2,1H3.
What are the key properties of 4-[(4-bromophenyl)methyl]-8-methoxy-3-piperidin-1-ylisoquinoline?
4-[(4-bromophenyl)methyl]-8-methoxy-3-piperidin-1-ylisoquinoline has a molecular weight of 411.34 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)methyl]-8-methoxy-3-piperidin-1-ylisoquinoline is sourced from PubChem (CID 71151920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).