[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate

C22H27ClN2O4 — CID 7175387

IUPAC[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCOc1ccc(Cl)cc1-n1c(C)cc(C(=O)OCC(=O)N2CCC(C)CC2)c1C
InChIInChI=1S/C22H27ClN2O4/c1-14-7-9-24(10-8-14)21(26)13-29-22(27)18-11-15(2)25(16(18)3)19-12-17(23)5-6-20(19)28-4/h5-6,11-12,14H,7-10,13H2,1-4H3
InChIKeyKZIZZSCACAMKCZ-UHFFFAOYSA-N
MW418.92 g/mol
LogP4.17
Rot. Bonds5

About [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate

[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 7175387) has the molecular formula C22H27ClN2O4 and a molecular weight of 418.92 g/mol. Its IUPAC name is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
PubChem CID7175387
Molecular FormulaC22H27ClN2O4
Molecular Weight418.92 g/mol
Exact Mass418.17
IUPAC Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCOc1ccc(Cl)cc1-n1c(C)cc(C(=O)OCC(=O)N2CCC(C)CC2)c1C
InChIInChI=1S/C22H27ClN2O4/c1-14-7-9-24(10-8-14)21(26)13-29-22(27)18-11-15(2)25(16(18)3)19-12-17(23)5-6-20(19)28-4/h5-6,11-12,14H,7-10,13H2,1-4H3
InChIKeyKZIZZSCACAMKCZ-UHFFFAOYSA-N
XLogP4.17
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

(2-amino-2-oxoethyl) 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 2444914
[2-(4-fluorophenyl)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7175381
[2-(2-methylpropylamino)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7175363
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 3551944
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 40556056
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 51565770
(4-fluorophenyl)methyl 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7175379
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2566537
[2-oxo-2-(4-sulfamoylanilino)ethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 2387786
2-(5-chloro-2-methoxyphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 110767238
(4-cyanophenyl)methyl 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7175377
1,3-benzodioxol-5-ylmethyl 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7175375

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate (CID 7175387) is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate is COc1ccc(Cl)cc1-n1c(C)cc(C(=O)OCC(=O)N2CCC(C)CC2)c1C.
What is the InChIKey of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is KZIZZSCACAMKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O4/c1-14-7-9-24(10-8-14)21(26)13-29-22(27)18-11-15(2)25(16(18)3)19-12-17(23)5-6-20(19)28-4/h5-6,11-12,14H,7-10,13H2,1-4H3.
What are the key properties of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate?
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 418.92 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 7175387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).