4-(1-benzylpiperidin-4-yl)oxy-6-bromo-2-methylquinoline

C22H23BrN2O — CID 23634291

IUPAC4-(1-benzylpiperidin-4-yl)oxy-6-bromo-2-methylquinoline
SMILESCc1cc(OC2CCN(Cc3ccccc3)CC2)c2cc(Br)ccc2n1
InChIInChI=1S/C22H23BrN2O/c1-16-13-22(20-14-18(23)7-8-21(20)24-16)26-19-9-11-25(12-10-19)15-17-5-3-2-4-6-17/h2-8,13-14,19H,9-12,15H2,1H3
InChIKeyVCMWFJKBPCAODG-UHFFFAOYSA-N
MW411.34 g/mol
LogP5.35
Rot. Bonds4

About 4-(1-benzylpiperidin-4-yl)oxy-6-bromo-2-methylquinoline

4-(1-benzylpiperidin-4-yl)oxy-6-bromo-2-methylquinoline (PubChem CID 23634291) has the molecular formula C22H23BrN2O and a molecular weight of 411.34 g/mol. Its IUPAC name is 4-(1-benzylpiperidin-4-yl)oxy-6-bromo-2-methylquinoline.

Molecular Properties

Compound Name4-(1-benzylpiperidin-4-yl)oxy-6-bromo-2-methylquinoline
PubChem CID23634291
Molecular FormulaC22H23BrN2O
Molecular Weight411.34 g/mol
Exact Mass410.10
IUPAC Name4-(1-benzylpiperidin-4-yl)oxy-6-bromo-2-methylquinoline
SMILESCc1cc(OC2CCN(Cc3ccccc3)CC2)c2cc(Br)ccc2n1
InChIInChI=1S/C22H23BrN2O/c1-16-13-22(20-14-18(23)7-8-21(20)24-16)26-19-9-11-25(12-10-19)15-17-5-3-2-4-6-17/h2-8,13-14,19H,9-12,15H2,1H3
InChIKeyVCMWFJKBPCAODG-UHFFFAOYSA-N
XLogP5.35
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 ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzylpiperidin-4-yl)oxy-6-bromo-2-methylquinoline?
The IUPAC name of 4-(1-benzylpiperidin-4-yl)oxy-6-bromo-2-methylquinoline (CID 23634291) is 4-(1-benzylpiperidin-4-yl)oxy-6-bromo-2-methylquinoline.
What is the SMILES notation for 4-(1-benzylpiperidin-4-yl)oxy-6-bromo-2-methylquinoline?
The canonical SMILES for 4-(1-benzylpiperidin-4-yl)oxy-6-bromo-2-methylquinoline is Cc1cc(OC2CCN(Cc3ccccc3)CC2)c2cc(Br)ccc2n1.
What is the InChIKey of 4-(1-benzylpiperidin-4-yl)oxy-6-bromo-2-methylquinoline?
The InChIKey is VCMWFJKBPCAODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O/c1-16-13-22(20-14-18(23)7-8-21(20)24-16)26-19-9-11-25(12-10-19)15-17-5-3-2-4-6-17/h2-8,13-14,19H,9-12,15H2,1H3.
What are the key properties of 4-(1-benzylpiperidin-4-yl)oxy-6-bromo-2-methylquinoline?
4-(1-benzylpiperidin-4-yl)oxy-6-bromo-2-methylquinoline has a molecular weight of 411.34 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzylpiperidin-4-yl)oxy-6-bromo-2-methylquinoline is sourced from PubChem (CID 23634291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).