(3R,4S)-6-chloro-4-phenyl-3-piperidin-1-ium-1-yl-3,4-dihydro-1H-quinolin-2-one

C20H22ClN2O+ — CID 6937237

IUPAC(3R,4S)-6-chloro-4-phenyl-3-piperidin-1-ium-1-yl-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1Nc2ccc(Cl)cc2[C@H](c2ccccc2)[C@H]1[NH+]1CCCCC1
InChIInChI=1S/C20H21ClN2O/c21-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(20(24)22-17)23-11-5-2-6-12-23/h1,3-4,7-10,13,18-19H,2,5-6,11-12H2,(H,22,24)/p+1/t18-,19+/m0/s1
InChIKeyRFJOHFMXEIPMJX-RBUKOAKNSA-O
MW341.86 g/mol
LogP2.86
Rot. Bonds2

About (3R,4S)-6-chloro-4-phenyl-3-piperidin-1-ium-1-yl-3,4-dihydro-1H-quinolin-2-one

(3R,4S)-6-chloro-4-phenyl-3-piperidin-1-ium-1-yl-3,4-dihydro-1H-quinolin-2-one (PubChem CID 6937237) has the molecular formula C20H22ClN2O+ and a molecular weight of 341.86 g/mol. Its IUPAC name is (3R,4S)-6-chloro-4-phenyl-3-piperidin-1-ium-1-yl-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name(3R,4S)-6-chloro-4-phenyl-3-piperidin-1-ium-1-yl-3,4-dihydro-1H-quinolin-2-one
PubChem CID6937237
Molecular FormulaC20H22ClN2O+
Molecular Weight341.86 g/mol
Exact Mass341.14
IUPAC Name(3R,4S)-6-chloro-4-phenyl-3-piperidin-1-ium-1-yl-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1Nc2ccc(Cl)cc2[C@H](c2ccccc2)[C@H]1[NH+]1CCCCC1
InChIInChI=1S/C20H21ClN2O/c21-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(20(24)22-17)23-11-5-2-6-12-23/h1,3-4,7-10,13,18-19H,2,5-6,11-12H2,(H,22,24)/p+1/t18-,19+/m0/s1
InChIKeyRFJOHFMXEIPMJX-RBUKOAKNSA-O
XLogP2.86
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.86
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-6-chloro-4-phenyl-3-piperidin-1-ium-1-yl-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of (3R,4S)-6-chloro-4-phenyl-3-piperidin-1-ium-1-yl-3,4-dihydro-1H-quinolin-2-one (CID 6937237) is (3R,4S)-6-chloro-4-phenyl-3-piperidin-1-ium-1-yl-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for (3R,4S)-6-chloro-4-phenyl-3-piperidin-1-ium-1-yl-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for (3R,4S)-6-chloro-4-phenyl-3-piperidin-1-ium-1-yl-3,4-dihydro-1H-quinolin-2-one is O=C1Nc2ccc(Cl)cc2[C@H](c2ccccc2)[C@H]1[NH+]1CCCCC1.
What is the InChIKey of (3R,4S)-6-chloro-4-phenyl-3-piperidin-1-ium-1-yl-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is RFJOHFMXEIPMJX-RBUKOAKNSA-O. The full InChI is InChI=1S/C20H21ClN2O/c21-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(20(24)22-17)23-11-5-2-6-12-23/h1,3-4,7-10,13,18-19H,2,5-6,11-12H2,(H,22,24)/p+1/t18-,19+/m0/s1.
What are the key properties of (3R,4S)-6-chloro-4-phenyl-3-piperidin-1-ium-1-yl-3,4-dihydro-1H-quinolin-2-one?
(3R,4S)-6-chloro-4-phenyl-3-piperidin-1-ium-1-yl-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 341.86 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-6-chloro-4-phenyl-3-piperidin-1-ium-1-yl-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 6937237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).