ethyl 1-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate

C24H32N2O3 — CID 3608249

IUPACethyl 1-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)N2CC(C)CC(C)C2)c1C
InChIInChI=1S/C24H32N2O3/c1-5-29-24(28)21-14-22(20-9-7-6-8-10-20)26(19(21)4)12-11-23(27)25-15-17(2)13-18(3)16-25/h6-10,14,17-18H,5,11-13,15-16H2,1-4H3
InChIKeyPTNUSMDJZUEAMX-UHFFFAOYSA-N
MW396.53 g/mol
LogP4.53
Rot. Bonds6

About ethyl 1-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate

ethyl 1-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate (PubChem CID 3608249) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is ethyl 1-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
PubChem CID3608249
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Nameethyl 1-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)N2CC(C)CC(C)C2)c1C
InChIInChI=1S/C24H32N2O3/c1-5-29-24(28)21-14-22(20-9-7-6-8-10-20)26(19(21)4)12-11-23(27)25-15-17(2)13-18(3)16-25/h6-10,14,17-18H,5,11-13,15-16H2,1-4H3
InChIKeyPTNUSMDJZUEAMX-UHFFFAOYSA-N
XLogP4.53
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate (CID 3608249) is ethyl 1-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)N2CC(C)CC(C)C2)c1C.
What is the InChIKey of ethyl 1-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The InChIKey is PTNUSMDJZUEAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-5-29-24(28)21-14-22(20-9-7-6-8-10-20)26(19(21)4)12-11-23(27)25-15-17(2)13-18(3)16-25/h6-10,14,17-18H,5,11-13,15-16H2,1-4H3.
What are the key properties of ethyl 1-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
ethyl 1-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate has a molecular weight of 396.53 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 3608249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).