(2R,3R,5S,6S)-2,6-bis(4-methoxyphenyl)-3,5-dimethylpiperidin-1-ium-4-one

C21H26NO3+ — CID 7064593

IUPAC(2R,3R,5S,6S)-2,6-bis(4-methoxyphenyl)-3,5-dimethylpiperidin-1-ium-4-one
SMILESCOc1ccc(C2[NH2+][C@@H](c3ccc(OC)cc3)[C@@H](C)C(=O)[C@H]2C)cc1
InChIInChI=1S/C21H25NO3/c1-13-19(15-5-9-17(24-3)10-6-15)22-20(14(2)21(13)23)16-7-11-18(25-4)12-8-16/h5-14,19-20,22H,1-4H3/p+1/t13-,14+,19-,20?/m1/s1
InChIKeyRVYZVGKIODSCSZ-IIYFMBBLSA-O
MW340.44 g/mol
LogP2.90
Rot. Bonds4

About (2R,3R,5S,6S)-2,6-bis(4-methoxyphenyl)-3,5-dimethylpiperidin-1-ium-4-one

(2R,3R,5S,6S)-2,6-bis(4-methoxyphenyl)-3,5-dimethylpiperidin-1-ium-4-one (PubChem CID 7064593) has the molecular formula C21H26NO3+ and a molecular weight of 340.44 g/mol. Its IUPAC name is (2R,3R,5S,6S)-2,6-bis(4-methoxyphenyl)-3,5-dimethylpiperidin-1-ium-4-one.

Molecular Properties

Compound Name(2R,3R,5S,6S)-2,6-bis(4-methoxyphenyl)-3,5-dimethylpiperidin-1-ium-4-one
PubChem CID7064593
Molecular FormulaC21H26NO3+
Molecular Weight340.44 g/mol
Exact Mass340.19
IUPAC Name(2R,3R,5S,6S)-2,6-bis(4-methoxyphenyl)-3,5-dimethylpiperidin-1-ium-4-one
SMILESCOc1ccc(C2[NH2+][C@@H](c3ccc(OC)cc3)[C@@H](C)C(=O)[C@H]2C)cc1
InChIInChI=1S/C21H25NO3/c1-13-19(15-5-9-17(24-3)10-6-15)22-20(14(2)21(13)23)16-7-11-18(25-4)12-8-16/h5-14,19-20,22H,1-4H3/p+1/t13-,14+,19-,20?/m1/s1
InChIKeyRVYZVGKIODSCSZ-IIYFMBBLSA-O
XLogP2.90
TPSA52.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,3R,5S,6S)-2,6-bis(4-methoxyphenyl)-3,5-dimethylpiperidin-1-ium-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S,5S,6S)-3,5-dimethyl-2,6-diphenylpiperidin-1-ium-4-one
CID 7072936
cis-(1S,2R)-2-tert-butyl-4-(4-methoxyphenyl)-3-oxocyclobutane-1-carbaldehyde
CID 10934221
(4S,5S)-5-(4-methoxyphenyl)-4-methyl-3-methylideneoxolan-2-one
CID 101402507
4-amino-5-(4-methoxyphenyl)-3-methylpyrrolidin-2-one
CID 154983197
(3S,6S)-6-(4-methoxyphenyl)-3-methylpiperidin-2-one
CID 177493796
CID 139211738
CID 139211738
(3R,4S)-4-(4-methoxyphenyl)-3-methyl-1-propan-2-ylazetidin-2-one
CID 101417373
(1E,7E)-5,12-bis(4-methoxyphenyl)-6,7,13,14-tetramethyl-1,2,4,8,9,11-hexazacyclotetradeca-7,14-diene-3,10-dione
CID 177442101
(3S,4S)-3-(4-methoxyphenyl)-4-methyloxolan-2-one
CID 12063777
6-(4-methoxyphenyl)-1,2,4,5-tetrazinan-3-one
CID 24829281
(4R,6R)-2-(4-methoxyphenyl)-4,6-dimethyl-1,3-dioxane
CID 25233008
(2R,3R,6S)-2,6-bis(4-methoxyphenyl)-3-methylpiperidin-4-one
CID 7021020

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S,6S)-2,6-bis(4-methoxyphenyl)-3,5-dimethylpiperidin-1-ium-4-one?
The IUPAC name of (2R,3R,5S,6S)-2,6-bis(4-methoxyphenyl)-3,5-dimethylpiperidin-1-ium-4-one (CID 7064593) is (2R,3R,5S,6S)-2,6-bis(4-methoxyphenyl)-3,5-dimethylpiperidin-1-ium-4-one.
What is the SMILES notation for (2R,3R,5S,6S)-2,6-bis(4-methoxyphenyl)-3,5-dimethylpiperidin-1-ium-4-one?
The canonical SMILES for (2R,3R,5S,6S)-2,6-bis(4-methoxyphenyl)-3,5-dimethylpiperidin-1-ium-4-one is COc1ccc(C2[NH2+][C@@H](c3ccc(OC)cc3)[C@@H](C)C(=O)[C@H]2C)cc1.
What is the InChIKey of (2R,3R,5S,6S)-2,6-bis(4-methoxyphenyl)-3,5-dimethylpiperidin-1-ium-4-one?
The InChIKey is RVYZVGKIODSCSZ-IIYFMBBLSA-O. The full InChI is InChI=1S/C21H25NO3/c1-13-19(15-5-9-17(24-3)10-6-15)22-20(14(2)21(13)23)16-7-11-18(25-4)12-8-16/h5-14,19-20,22H,1-4H3/p+1/t13-,14+,19-,20?/m1/s1.
What are the key properties of (2R,3R,5S,6S)-2,6-bis(4-methoxyphenyl)-3,5-dimethylpiperidin-1-ium-4-one?
(2R,3R,5S,6S)-2,6-bis(4-methoxyphenyl)-3,5-dimethylpiperidin-1-ium-4-one has a molecular weight of 340.44 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S,6S)-2,6-bis(4-methoxyphenyl)-3,5-dimethylpiperidin-1-ium-4-one is sourced from PubChem (CID 7064593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).