8-chloro-6-[1-[(4-methylphenyl)methyl]piperidin-4-yl]oxyisoquinoline;hydrochloride

C22H24Cl2N2O — CID 162340373

IUPAC8-chloro-6-[1-[(4-methylphenyl)methyl]piperidin-4-yl]oxyisoquinoline;hydrochloride
SMILESCc1ccc(CN2CCC(Oc3cc(Cl)c4cnccc4c3)CC2)cc1.Cl
InChIInChI=1S/C22H23ClN2O.ClH/c1-16-2-4-17(5-3-16)15-25-10-7-19(8-11-25)26-20-12-18-6-9-24-14-21(18)22(23)13-20;/h2-6,9,12-14,19H,7-8,10-11,15H2,1H3;1H
InChIKeyBRDICCPXNCDQSV-UHFFFAOYSA-N
MW403.35 g/mol
LogP5.66
Rot. Bonds4

About 8-chloro-6-[1-[(4-methylphenyl)methyl]piperidin-4-yl]oxyisoquinoline;hydrochloride

8-chloro-6-[1-[(4-methylphenyl)methyl]piperidin-4-yl]oxyisoquinoline;hydrochloride (PubChem CID 162340373) has the molecular formula C22H24Cl2N2O and a molecular weight of 403.35 g/mol. Its IUPAC name is 8-chloro-6-[1-[(4-methylphenyl)methyl]piperidin-4-yl]oxyisoquinoline;hydrochloride.

Molecular Properties

Compound Name8-chloro-6-[1-[(4-methylphenyl)methyl]piperidin-4-yl]oxyisoquinoline;hydrochloride
PubChem CID162340373
Molecular FormulaC22H24Cl2N2O
Molecular Weight403.35 g/mol
Exact Mass402.13
IUPAC Name8-chloro-6-[1-[(4-methylphenyl)methyl]piperidin-4-yl]oxyisoquinoline;hydrochloride
SMILESCc1ccc(CN2CCC(Oc3cc(Cl)c4cnccc4c3)CC2)cc1.Cl
InChIInChI=1S/C22H23ClN2O.ClH/c1-16-2-4-17(5-3-16)15-25-10-7-19(8-11-25)26-20-12-18-6-9-24-14-21(18)22(23)13-20;/h2-6,9,12-14,19H,7-8,10-11,15H2,1H3;1H
InChIKeyBRDICCPXNCDQSV-UHFFFAOYSA-N
XLogP5.66
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.35
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[1-[(4-methylphenyl)methyl]piperidin-4-yl]oxyisoquinoline;hydrochloride?
The IUPAC name of 8-chloro-6-[1-[(4-methylphenyl)methyl]piperidin-4-yl]oxyisoquinoline;hydrochloride (CID 162340373) is 8-chloro-6-[1-[(4-methylphenyl)methyl]piperidin-4-yl]oxyisoquinoline;hydrochloride.
What is the SMILES notation for 8-chloro-6-[1-[(4-methylphenyl)methyl]piperidin-4-yl]oxyisoquinoline;hydrochloride?
The canonical SMILES for 8-chloro-6-[1-[(4-methylphenyl)methyl]piperidin-4-yl]oxyisoquinoline;hydrochloride is Cc1ccc(CN2CCC(Oc3cc(Cl)c4cnccc4c3)CC2)cc1.Cl.
What is the InChIKey of 8-chloro-6-[1-[(4-methylphenyl)methyl]piperidin-4-yl]oxyisoquinoline;hydrochloride?
The InChIKey is BRDICCPXNCDQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O.ClH/c1-16-2-4-17(5-3-16)15-25-10-7-19(8-11-25)26-20-12-18-6-9-24-14-21(18)22(23)13-20;/h2-6,9,12-14,19H,7-8,10-11,15H2,1H3;1H.
What are the key properties of 8-chloro-6-[1-[(4-methylphenyl)methyl]piperidin-4-yl]oxyisoquinoline;hydrochloride?
8-chloro-6-[1-[(4-methylphenyl)methyl]piperidin-4-yl]oxyisoquinoline;hydrochloride has a molecular weight of 403.35 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-[1-[(4-methylphenyl)methyl]piperidin-4-yl]oxyisoquinoline;hydrochloride is sourced from PubChem (CID 162340373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).