3-(3,4-dimethoxyphenyl)-1-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]piperidine-2,4-dione

C23H32N2O4 — CID 18655775

IUPAC3-(3,4-dimethoxyphenyl)-1-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]piperidine-2,4-dione
SMILESCOc1ccc(C2C(=O)CCN([C@@H]3CCCC[C@H]3N3CCCC3)C2=O)cc1OC
InChIInChI=1S/C23H32N2O4/c1-28-20-10-9-16(15-21(20)29-2)22-19(26)11-14-25(23(22)27)18-8-4-3-7-17(18)24-12-5-6-13-24/h9-10,15,17-18,22H,3-8,11-14H2,1-2H3/t17-,18-,22?/m1/s1
InChIKeyIQZUGJRCBFWYCQ-XWATYHNTSA-N
MW400.52 g/mol
LogP3.00
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-1-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]piperidine-2,4-dione

3-(3,4-dimethoxyphenyl)-1-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]piperidine-2,4-dione (PubChem CID 18655775) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]piperidine-2,4-dione.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]piperidine-2,4-dione
PubChem CID18655775
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Name3-(3,4-dimethoxyphenyl)-1-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]piperidine-2,4-dione
SMILESCOc1ccc(C2C(=O)CCN([C@@H]3CCCC[C@H]3N3CCCC3)C2=O)cc1OC
InChIInChI=1S/C23H32N2O4/c1-28-20-10-9-16(15-21(20)29-2)22-19(26)11-14-25(23(22)27)18-8-4-3-7-17(18)24-12-5-6-13-24/h9-10,15,17-18,22H,3-8,11-14H2,1-2H3/t17-,18-,22?/m1/s1
InChIKeyIQZUGJRCBFWYCQ-XWATYHNTSA-N
XLogP3.00
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethoxyphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 71301921
N'-[5-(3,4-dimethoxyphenyl)-6-oxo-1-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]-2,3-dihydropyridin-4-yl]-4-methylbenzenesulfonohydrazide
CID 57046423
3-(3,4-dimethoxyphenyl)-1-propylpiperidin-2-one
CID 11288928
1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidine
CID 16735227
(6S,9aS)-6-(3,4-dimethoxyphenyl)-8-methylidene-1,2,3,4,6,7,9,9a-octahydroquinolizine
CID 15839376
[3-methoxy-4-(2-pyrrolidin-1-ylcyclohexyl)oxyphenyl]methanediol
CID 20666845
tert-butyl 2-(3,4-dimethoxyphenyl)piperidine-1-carboxylate
CID 102390009
4-(3,4-dimethoxyphenyl)azetidin-2-one
CID 64667069
(1S,3aS,4S,6aS)-1,4-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione
CID 10364225
methyl 2-[3-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]acetate
CID 68686028
azane;4-cyclopropyl-1,2-dimethoxybenzene
CID 23170558
N-[(5-chloro-2-methoxyphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 60958335

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]piperidine-2,4-dione?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]piperidine-2,4-dione (CID 18655775) is 3-(3,4-dimethoxyphenyl)-1-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]piperidine-2,4-dione.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]piperidine-2,4-dione?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]piperidine-2,4-dione is COc1ccc(C2C(=O)CCN([C@@H]3CCCC[C@H]3N3CCCC3)C2=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]piperidine-2,4-dione?
The InChIKey is IQZUGJRCBFWYCQ-XWATYHNTSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-28-20-10-9-16(15-21(20)29-2)22-19(26)11-14-25(23(22)27)18-8-4-3-7-17(18)24-12-5-6-13-24/h9-10,15,17-18,22H,3-8,11-14H2,1-2H3/t17-,18-,22?/m1/s1.
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]piperidine-2,4-dione?
3-(3,4-dimethoxyphenyl)-1-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]piperidine-2,4-dione has a molecular weight of 400.52 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]piperidine-2,4-dione is sourced from PubChem (CID 18655775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).