(2R,6R)-2,6-bis(4-methoxyphenyl)-3,3-dimethyl-4-oxopiperidine-1-carbaldehyde

C22H25NO4 — CID 139076255

IUPAC(2R,6R)-2,6-bis(4-methoxyphenyl)-3,3-dimethyl-4-oxopiperidine-1-carbaldehyde
SMILESCOc1ccc([C@H]2CC(=O)C(C)(C)[C@@H](c3ccc(OC)cc3)N2C=O)cc1
InChIInChI=1S/C22H25NO4/c1-22(2)20(25)13-19(15-5-9-17(26-3)10-6-15)23(14-24)21(22)16-7-11-18(27-4)12-8-16/h5-12,14,19,21H,13H2,1-4H3/t19-,21-/m1/s1
InChIKeyDDEWELJUUNRTKZ-TZIWHRDSSA-N
MW367.45 g/mol
LogP3.94
Rot. Bonds5

About (2R,6R)-2,6-bis(4-methoxyphenyl)-3,3-dimethyl-4-oxopiperidine-1-carbaldehyde

(2R,6R)-2,6-bis(4-methoxyphenyl)-3,3-dimethyl-4-oxopiperidine-1-carbaldehyde (PubChem CID 139076255) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is (2R,6R)-2,6-bis(4-methoxyphenyl)-3,3-dimethyl-4-oxopiperidine-1-carbaldehyde.

Molecular Properties

Compound Name(2R,6R)-2,6-bis(4-methoxyphenyl)-3,3-dimethyl-4-oxopiperidine-1-carbaldehyde
PubChem CID139076255
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name(2R,6R)-2,6-bis(4-methoxyphenyl)-3,3-dimethyl-4-oxopiperidine-1-carbaldehyde
SMILESCOc1ccc([C@H]2CC(=O)C(C)(C)[C@@H](c3ccc(OC)cc3)N2C=O)cc1
InChIInChI=1S/C22H25NO4/c1-22(2)20(25)13-19(15-5-9-17(26-3)10-6-15)23(14-24)21(22)16-7-11-18(27-4)12-8-16/h5-12,14,19,21H,13H2,1-4H3/t19-,21-/m1/s1
InChIKeyDDEWELJUUNRTKZ-TZIWHRDSSA-N
XLogP3.94
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-(4-methoxyphenyl)-5,5-dimethyl-2-oxo-1,3-oxazolidine-3-carbaldehyde
CID 42604410
2,6-bis(4-methoxyphenyl)-1-methylpiperidin-4-one
CID 14047057
3-(4-methoxyphenyl)-1,2,2-trimethylaziridine
CID 162398178
3-(4-methoxyphenyl)-2,2-dimethylcyclopentan-1-one
CID 102450234
(2S,6S)-1-acetyl-3,3-dimethyl-2,6-diphenylpiperidin-4-one
CID 139076949
(4R)-4-(4-bromophenyl)-1-(4-methoxyphenyl)-3,3-dimethylazetidin-2-one
CID 90667211
[(4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-2-trimethylsilyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-dien-3-yl]-trimethylsilane
CID 134984305
2-ethyl-3-(4-methoxyphenyl)-2-methylcyclobutan-1-one
CID 81416060
4-(4-methoxyphenyl)-1,3-dimethylimidazolidin-2-one
CID 116982870
1,2-bis(4-methoxyphenyl)-2-azaspiro[3.4]octan-3-one
CID 2945930
1-adamantyl-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 51856452
(2S)-2-(4-methoxyphenyl)-1-methylpyrrolidine
CID 92850085

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-2,6-bis(4-methoxyphenyl)-3,3-dimethyl-4-oxopiperidine-1-carbaldehyde?
The IUPAC name of (2R,6R)-2,6-bis(4-methoxyphenyl)-3,3-dimethyl-4-oxopiperidine-1-carbaldehyde (CID 139076255) is (2R,6R)-2,6-bis(4-methoxyphenyl)-3,3-dimethyl-4-oxopiperidine-1-carbaldehyde.
What is the SMILES notation for (2R,6R)-2,6-bis(4-methoxyphenyl)-3,3-dimethyl-4-oxopiperidine-1-carbaldehyde?
The canonical SMILES for (2R,6R)-2,6-bis(4-methoxyphenyl)-3,3-dimethyl-4-oxopiperidine-1-carbaldehyde is COc1ccc([C@H]2CC(=O)C(C)(C)[C@@H](c3ccc(OC)cc3)N2C=O)cc1.
What is the InChIKey of (2R,6R)-2,6-bis(4-methoxyphenyl)-3,3-dimethyl-4-oxopiperidine-1-carbaldehyde?
The InChIKey is DDEWELJUUNRTKZ-TZIWHRDSSA-N. The full InChI is InChI=1S/C22H25NO4/c1-22(2)20(25)13-19(15-5-9-17(26-3)10-6-15)23(14-24)21(22)16-7-11-18(27-4)12-8-16/h5-12,14,19,21H,13H2,1-4H3/t19-,21-/m1/s1.
What are the key properties of (2R,6R)-2,6-bis(4-methoxyphenyl)-3,3-dimethyl-4-oxopiperidine-1-carbaldehyde?
(2R,6R)-2,6-bis(4-methoxyphenyl)-3,3-dimethyl-4-oxopiperidine-1-carbaldehyde has a molecular weight of 367.45 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-2,6-bis(4-methoxyphenyl)-3,3-dimethyl-4-oxopiperidine-1-carbaldehyde is sourced from PubChem (CID 139076255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).