4-[2-[(2R,6S)-1-methyl-6-(2-quinolin-4-ylethyl)piperidin-2-yl]ethyl]quinoline;hydrochloride

C28H32ClN3 — CID 46890995

IUPAC4-[2-[(2R,6S)-1-methyl-6-(2-quinolin-4-ylethyl)piperidin-2-yl]ethyl]quinoline;hydrochloride
SMILESCN1[C@@H](CCc2ccnc3ccccc23)CCC[C@H]1CCc1ccnc2ccccc12.Cl
InChIInChI=1S/C28H31N3.ClH/c1-31-23(15-13-21-17-19-29-27-11-4-2-9-25(21)27)7-6-8-24(31)16-14-22-18-20-30-28-12-5-3-10-26(22)28;/h2-5,9-12,17-20,23-24H,6-8,13-16H2,1H3;1H/t23-,24+;
InChIKeyQJMKUDMVAVGNCJ-HQPOOZHGSA-N
MW446.04 g/mol
LogP6.62
Rot. Bonds6

About 4-[2-[(2R,6S)-1-methyl-6-(2-quinolin-4-ylethyl)piperidin-2-yl]ethyl]quinoline;hydrochloride

4-[2-[(2R,6S)-1-methyl-6-(2-quinolin-4-ylethyl)piperidin-2-yl]ethyl]quinoline;hydrochloride (PubChem CID 46890995) has the molecular formula C28H32ClN3 and a molecular weight of 446.04 g/mol. Its IUPAC name is 4-[2-[(2R,6S)-1-methyl-6-(2-quinolin-4-ylethyl)piperidin-2-yl]ethyl]quinoline;hydrochloride.

Molecular Properties

Compound Name4-[2-[(2R,6S)-1-methyl-6-(2-quinolin-4-ylethyl)piperidin-2-yl]ethyl]quinoline;hydrochloride
PubChem CID46890995
Molecular FormulaC28H32ClN3
Molecular Weight446.04 g/mol
Exact Mass445.23
IUPAC Name4-[2-[(2R,6S)-1-methyl-6-(2-quinolin-4-ylethyl)piperidin-2-yl]ethyl]quinoline;hydrochloride
SMILESCN1[C@@H](CCc2ccnc3ccccc23)CCC[C@H]1CCc1ccnc2ccccc12.Cl
InChIInChI=1S/C28H31N3.ClH/c1-31-23(15-13-21-17-19-29-27-11-4-2-9-25(21)27)7-6-8-24(31)16-14-22-18-20-30-28-12-5-3-10-26(22)28;/h2-5,9-12,17-20,23-24H,6-8,13-16H2,1H3;1H/t23-,24+;
InChIKeyQJMKUDMVAVGNCJ-HQPOOZHGSA-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 4-[2-[(2R,6S)-1-methyl-6-(2-quinolin-4-ylethyl)piperidin-2-yl]ethyl]quinoline;hydrochloride?
The IUPAC name of 4-[2-[(2R,6S)-1-methyl-6-(2-quinolin-4-ylethyl)piperidin-2-yl]ethyl]quinoline;hydrochloride (CID 46890995) is 4-[2-[(2R,6S)-1-methyl-6-(2-quinolin-4-ylethyl)piperidin-2-yl]ethyl]quinoline;hydrochloride.
What is the SMILES notation for 4-[2-[(2R,6S)-1-methyl-6-(2-quinolin-4-ylethyl)piperidin-2-yl]ethyl]quinoline;hydrochloride?
The canonical SMILES for 4-[2-[(2R,6S)-1-methyl-6-(2-quinolin-4-ylethyl)piperidin-2-yl]ethyl]quinoline;hydrochloride is CN1[C@@H](CCc2ccnc3ccccc23)CCC[C@H]1CCc1ccnc2ccccc12.Cl.
What is the InChIKey of 4-[2-[(2R,6S)-1-methyl-6-(2-quinolin-4-ylethyl)piperidin-2-yl]ethyl]quinoline;hydrochloride?
The InChIKey is QJMKUDMVAVGNCJ-HQPOOZHGSA-N. The full InChI is InChI=1S/C28H31N3.ClH/c1-31-23(15-13-21-17-19-29-27-11-4-2-9-25(21)27)7-6-8-24(31)16-14-22-18-20-30-28-12-5-3-10-26(22)28;/h2-5,9-12,17-20,23-24H,6-8,13-16H2,1H3;1H/t23-,24+;.
What are the key properties of 4-[2-[(2R,6S)-1-methyl-6-(2-quinolin-4-ylethyl)piperidin-2-yl]ethyl]quinoline;hydrochloride?
4-[2-[(2R,6S)-1-methyl-6-(2-quinolin-4-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 4-[2-[(2R,6S)-1-methyl-6-(2-quinolin-4-ylethyl)piperidin-2-yl]ethyl]quinoline;hydrochloride is sourced from PubChem (CID 46890995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).