2-[2-[(2S,6R)-1-methyl-6-(2-quinolin-2-ylethyl)piperidin-2-yl]ethyl]quinoline;hydrochloride

C28H32ClN3 — CID 46890994

IUPAC2-[2-[(2S,6R)-1-methyl-6-(2-quinolin-2-ylethyl)piperidin-2-yl]ethyl]quinoline;hydrochloride
SMILESCN1[C@@H](CCc2ccc3ccccc3n2)CCC[C@H]1CCc1ccc2ccccc2n1.Cl
InChIInChI=1S/C28H31N3.ClH/c1-31-25(19-17-23-15-13-21-7-2-4-11-27(21)29-23)9-6-10-26(31)20-18-24-16-14-22-8-3-5-12-28(22)30-24;/h2-5,7-8,11-16,25-26H,6,9-10,17-20H2,1H3;1H/t25-,26+;
InChIKeyTYWDYOUUPCKMTQ-AYEGBANISA-N
MW446.04 g/mol
LogP6.62
Rot. Bonds6

About 2-[2-[(2S,6R)-1-methyl-6-(2-quinolin-2-ylethyl)piperidin-2-yl]ethyl]quinoline;hydrochloride

2-[2-[(2S,6R)-1-methyl-6-(2-quinolin-2-ylethyl)piperidin-2-yl]ethyl]quinoline;hydrochloride (PubChem CID 46890994) has the molecular formula C28H32ClN3 and a molecular weight of 446.04 g/mol. Its IUPAC name is 2-[2-[(2S,6R)-1-methyl-6-(2-quinolin-2-ylethyl)piperidin-2-yl]ethyl]quinoline;hydrochloride.

Molecular Properties

Compound Name2-[2-[(2S,6R)-1-methyl-6-(2-quinolin-2-ylethyl)piperidin-2-yl]ethyl]quinoline;hydrochloride
PubChem CID46890994
Molecular FormulaC28H32ClN3
Molecular Weight446.04 g/mol
Exact Mass445.23
IUPAC Name2-[2-[(2S,6R)-1-methyl-6-(2-quinolin-2-ylethyl)piperidin-2-yl]ethyl]quinoline;hydrochloride
SMILESCN1[C@@H](CCc2ccc3ccccc3n2)CCC[C@H]1CCc1ccc2ccccc2n1.Cl
InChIInChI=1S/C28H31N3.ClH/c1-31-25(19-17-23-15-13-21-7-2-4-11-27(21)29-23)9-6-10-26(31)20-18-24-16-14-22-8-3-5-12-28(22)30-24;/h2-5,7-8,11-16,25-26H,6,9-10,17-20H2,1H3;1H/t25-,26+;
InChIKeyTYWDYOUUPCKMTQ-AYEGBANISA-N
XLogP6.62
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.04
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S,6R)-1-methyl-6-(2-quinolin-2-ylethyl)piperidin-2-yl]ethyl]quinoline;hydrochloride?
The IUPAC name of 2-[2-[(2S,6R)-1-methyl-6-(2-quinolin-2-ylethyl)piperidin-2-yl]ethyl]quinoline;hydrochloride (CID 46890994) is 2-[2-[(2S,6R)-1-methyl-6-(2-quinolin-2-ylethyl)piperidin-2-yl]ethyl]quinoline;hydrochloride.
What is the SMILES notation for 2-[2-[(2S,6R)-1-methyl-6-(2-quinolin-2-ylethyl)piperidin-2-yl]ethyl]quinoline;hydrochloride?
The canonical SMILES for 2-[2-[(2S,6R)-1-methyl-6-(2-quinolin-2-ylethyl)piperidin-2-yl]ethyl]quinoline;hydrochloride is CN1[C@@H](CCc2ccc3ccccc3n2)CCC[C@H]1CCc1ccc2ccccc2n1.Cl.
What is the InChIKey of 2-[2-[(2S,6R)-1-methyl-6-(2-quinolin-2-ylethyl)piperidin-2-yl]ethyl]quinoline;hydrochloride?
The InChIKey is TYWDYOUUPCKMTQ-AYEGBANISA-N. The full InChI is InChI=1S/C28H31N3.ClH/c1-31-25(19-17-23-15-13-21-7-2-4-11-27(21)29-23)9-6-10-26(31)20-18-24-16-14-22-8-3-5-12-28(22)30-24;/h2-5,7-8,11-16,25-26H,6,9-10,17-20H2,1H3;1H/t25-,26+;.
What are the key properties of 2-[2-[(2S,6R)-1-methyl-6-(2-quinolin-2-ylethyl)piperidin-2-yl]ethyl]quinoline;hydrochloride?
2-[2-[(2S,6R)-1-methyl-6-(2-quinolin-2-ylethyl)piperidin-2-yl]ethyl]quinoline;hydrochloride has a molecular weight of 446.04 g/mol, XLogP of 6.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S,6R)-1-methyl-6-(2-quinolin-2-ylethyl)piperidin-2-yl]ethyl]quinoline;hydrochloride is sourced from PubChem (CID 46890994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).