6-[(3S)-1-benzylpiperidin-3-yl]oxyisoquinoline

C21H22N2O — CID 53320582

IUPAC6-[(3S)-1-benzylpiperidin-3-yl]oxyisoquinoline
SMILESc1ccc(CN2CCC[C@H](Oc3ccc4cnccc4c3)C2)cc1
InChIInChI=1S/C21H22N2O/c1-2-5-17(6-3-1)15-23-12-4-7-21(16-23)24-20-9-8-19-14-22-11-10-18(19)13-20/h1-3,5-6,8-11,13-14,21H,4,7,12,15-16H2/t21-/m0/s1
InChIKeyAKUKFSSRYRAGER-NRFANRHFSA-N
MW318.42 g/mol
LogP4.28
Rot. Bonds4

About 6-[(3S)-1-benzylpiperidin-3-yl]oxyisoquinoline

6-[(3S)-1-benzylpiperidin-3-yl]oxyisoquinoline (PubChem CID 53320582) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is 6-[(3S)-1-benzylpiperidin-3-yl]oxyisoquinoline.

Molecular Properties

Compound Name6-[(3S)-1-benzylpiperidin-3-yl]oxyisoquinoline
PubChem CID53320582
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Name6-[(3S)-1-benzylpiperidin-3-yl]oxyisoquinoline
SMILESc1ccc(CN2CCC[C@H](Oc3ccc4cnccc4c3)C2)cc1
InChIInChI=1S/C21H22N2O/c1-2-5-17(6-3-1)15-23-12-4-7-21(16-23)24-20-9-8-19-14-22-11-10-18(19)13-20/h1-3,5-6,8-11,13-14,21H,4,7,12,15-16H2/t21-/m0/s1
InChIKeyAKUKFSSRYRAGER-NRFANRHFSA-N
XLogP4.28
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-1-benzylpiperidin-3-yl]oxyisoquinoline?
The IUPAC name of 6-[(3S)-1-benzylpiperidin-3-yl]oxyisoquinoline (CID 53320582) is 6-[(3S)-1-benzylpiperidin-3-yl]oxyisoquinoline.
What is the SMILES notation for 6-[(3S)-1-benzylpiperidin-3-yl]oxyisoquinoline?
The canonical SMILES for 6-[(3S)-1-benzylpiperidin-3-yl]oxyisoquinoline is c1ccc(CN2CCC[C@H](Oc3ccc4cnccc4c3)C2)cc1.
What is the InChIKey of 6-[(3S)-1-benzylpiperidin-3-yl]oxyisoquinoline?
The InChIKey is AKUKFSSRYRAGER-NRFANRHFSA-N. The full InChI is InChI=1S/C21H22N2O/c1-2-5-17(6-3-1)15-23-12-4-7-21(16-23)24-20-9-8-19-14-22-11-10-18(19)13-20/h1-3,5-6,8-11,13-14,21H,4,7,12,15-16H2/t21-/m0/s1.
What are the key properties of 6-[(3S)-1-benzylpiperidin-3-yl]oxyisoquinoline?
6-[(3S)-1-benzylpiperidin-3-yl]oxyisoquinoline has a molecular weight of 318.42 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-1-benzylpiperidin-3-yl]oxyisoquinoline is sourced from PubChem (CID 53320582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).