ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(2-pyrrolidin-1-ylethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate

C24H38N4O4 — CID 50805590

IUPACethyl 3,5-dimethyl-4-[3-oxo-3-[3-(2-pyrrolidin-1-ylethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCCC(C(=O)NCCN3CCCC3)C2)c1C
InChIInChI=1S/C24H38N4O4/c1-4-32-24(31)22-17(2)20(18(3)26-22)9-10-21(29)28-14-7-8-19(16-28)23(30)25-11-15-27-12-5-6-13-27/h19,26H,4-16H2,1-3H3,(H,25,30)
InChIKeyKROKGLZPYNFEBV-UHFFFAOYSA-N
MW446.59 g/mol
LogP2.19
Rot. Bonds9

About ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(2-pyrrolidin-1-ylethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate

ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(2-pyrrolidin-1-ylethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate (PubChem CID 50805590) has the molecular formula C24H38N4O4 and a molecular weight of 446.59 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(2-pyrrolidin-1-ylethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-[3-oxo-3-[3-(2-pyrrolidin-1-ylethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate
PubChem CID50805590
Molecular FormulaC24H38N4O4
Molecular Weight446.59 g/mol
Exact Mass446.29
IUPAC Nameethyl 3,5-dimethyl-4-[3-oxo-3-[3-(2-pyrrolidin-1-ylethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCCC(C(=O)NCCN3CCCC3)C2)c1C
InChIInChI=1S/C24H38N4O4/c1-4-32-24(31)22-17(2)20(18(3)26-22)9-10-21(29)28-14-7-8-19(16-28)23(30)25-11-15-27-12-5-6-13-27/h19,26H,4-16H2,1-3H3,(H,25,30)
InChIKeyKROKGLZPYNFEBV-UHFFFAOYSA-N
XLogP2.19
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(2-pyrrolidin-1-ylethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate
CID 50805559
ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(propylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate
CID 50805587
ethyl 4-[3-[3-[2-(diethylamino)ethylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 50805588
ethyl 4-[3-[(3S)-3-(2-methoxyethylcarbamoyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93069917
ethyl 3,5-dimethyl-4-[3-oxo-3-[(3S)-3-(2-phenylethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate
CID 94082978
ethyl 4-[3-[(3R)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93069922
ethyl 4-[3-[(3R)-3-(cyclopropylcarbamoyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93069909
ethyl 4-[3-[(3S)-3-[2-(4-ethoxyphenyl)ethylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 94083024
ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate
CID 50805556
ethyl 4-[3-[(3S)-3-(azepane-1-carbonyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 94082968
ethyl 3,5-dimethyl-4-[3-[(3R)-3-[(4-methylphenyl)methylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-1H-pyrrole-2-carboxylate
CID 94082971
ethyl 4-[3-[(3R)-3-[2-[benzyl(methyl)amino]ethylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 94083005

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(2-pyrrolidin-1-ylethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(2-pyrrolidin-1-ylethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate (CID 50805590) is ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(2-pyrrolidin-1-ylethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(2-pyrrolidin-1-ylethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(2-pyrrolidin-1-ylethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCCC(C(=O)NCCN3CCCC3)C2)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(2-pyrrolidin-1-ylethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate?
The InChIKey is KROKGLZPYNFEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O4/c1-4-32-24(31)22-17(2)20(18(3)26-22)9-10-21(29)28-14-7-8-19(16-28)23(30)25-11-15-27-12-5-6-13-27/h19,26H,4-16H2,1-3H3,(H,25,30).
What are the key properties of ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(2-pyrrolidin-1-ylethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(2-pyrrolidin-1-ylethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate has a molecular weight of 446.59 g/mol, XLogP of 2.19, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(2-pyrrolidin-1-ylethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 50805590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).