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

C24H32N4O4 — CID 50804194

IUPACethyl 3,5-dimethyl-4-[3-oxo-3-[3-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCCC(C(=O)NCc3cccnc3)C2)c1C
InChIInChI=1S/C24H32N4O4/c1-4-32-24(31)22-16(2)20(17(3)27-22)9-10-21(29)28-12-6-8-19(15-28)23(30)26-14-18-7-5-11-25-13-18/h5,7,11,13,19,27H,4,6,8-10,12,14-15H2,1-3H3,(H,26,30)
InChIKeyXLQWLDOKAKFPCN-UHFFFAOYSA-N
MW440.54 g/mol
LogP2.69
Rot. Bonds8

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

ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate (PubChem CID 50804194) has the molecular formula C24H32N4O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-[3-oxo-3-[3-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate
PubChem CID50804194
Molecular FormulaC24H32N4O4
Molecular Weight440.54 g/mol
Exact Mass440.24
IUPAC Nameethyl 3,5-dimethyl-4-[3-oxo-3-[3-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCCC(C(=O)NCc3cccnc3)C2)c1C
InChIInChI=1S/C24H32N4O4/c1-4-32-24(31)22-16(2)20(17(3)27-22)9-10-21(29)28-12-6-8-19(15-28)23(30)26-14-18-7-5-11-25-13-18/h5,7,11,13,19,27H,4,6,8-10,12,14-15H2,1-3H3,(H,26,30)
InChIKeyXLQWLDOKAKFPCN-UHFFFAOYSA-N
XLogP2.69
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl 3,5-dimethyl-4-[3-[(3R)-3-[(4-methylphenyl)methylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-1H-pyrrole-2-carboxylate
CID 94082971
ethyl 3,5-dimethyl-4-[3-oxo-3-[(3R)-3-(pyridin-2-ylmethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate
CID 94082953
ethyl 3,5-dimethyl-4-[3-oxo-3-[(3S)-3-(2-phenylethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate
CID 94082978
ethyl 3,5-dimethyl-4-[3-oxo-3-[(3S)-3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate
CID 94083027
ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(propylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate
CID 50805587
ethyl 4-[3-[(3R)-3-(1,3-benzodioxol-5-ylmethylcarbamoyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 94082975
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 4-[3-[(3R)-3-[2-[benzyl(methyl)amino]ethylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 94083005
ethyl 4-[3-[(3S)-3-[2-(4-ethoxyphenyl)ethylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 94083024
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-[3-(2-pyrrolidin-1-ylethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate
CID 50805590

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate (CID 50804194) is ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCCC(C(=O)NCc3cccnc3)C2)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate?
The InChIKey is XLQWLDOKAKFPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4/c1-4-32-24(31)22-16(2)20(17(3)27-22)9-10-21(29)28-12-6-8-19(15-28)23(30)26-14-18-7-5-11-25-13-18/h5,7,11,13,19,27H,4,6,8-10,12,14-15H2,1-3H3,(H,26,30).
What are the key properties of ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate has a molecular weight of 440.54 g/mol, XLogP of 2.69, 8 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-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 50804194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).