ethyl 3,5-dimethyl-4-[2-[4-[(4-methyl-2-pyridinyl)carbamoyl]piperidin-1-yl]acetyl]-1H-pyrrole-2-carboxylate

C23H30N4O4 — CID 56525060

IUPACethyl 3,5-dimethyl-4-[2-[4-[(4-methyl-2-pyridinyl)carbamoyl]piperidin-1-yl]acetyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)CN2CCC(C(=O)Nc3cc(C)ccn3)CC2)c1C
InChIInChI=1S/C23H30N4O4/c1-5-31-23(30)21-15(3)20(16(4)25-21)18(28)13-27-10-7-17(8-11-27)22(29)26-19-12-14(2)6-9-24-19/h6,9,12,17,25H,5,7-8,10-11,13H2,1-4H3,(H,24,26,29)
InChIKeyXIYNGZBYAHKRNB-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.05
Rot. Bonds7

About ethyl 3,5-dimethyl-4-[2-[4-[(4-methyl-2-pyridinyl)carbamoyl]piperidin-1-yl]acetyl]-1H-pyrrole-2-carboxylate

ethyl 3,5-dimethyl-4-[2-[4-[(4-methyl-2-pyridinyl)carbamoyl]piperidin-1-yl]acetyl]-1H-pyrrole-2-carboxylate (PubChem CID 56525060) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[2-[4-[(4-methyl-2-pyridinyl)carbamoyl]piperidin-1-yl]acetyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-[2-[4-[(4-methyl-2-pyridinyl)carbamoyl]piperidin-1-yl]acetyl]-1H-pyrrole-2-carboxylate
PubChem CID56525060
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Nameethyl 3,5-dimethyl-4-[2-[4-[(4-methyl-2-pyridinyl)carbamoyl]piperidin-1-yl]acetyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)CN2CCC(C(=O)Nc3cc(C)ccn3)CC2)c1C
InChIInChI=1S/C23H30N4O4/c1-5-31-23(30)21-15(3)20(16(4)25-21)18(28)13-27-10-7-17(8-11-27)22(29)26-19-12-14(2)6-9-24-19/h6,9,12,17,25H,5,7-8,10-11,13H2,1-4H3,(H,24,26,29)
InChIKeyXIYNGZBYAHKRNB-UHFFFAOYSA-N
XLogP3.05
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-[2-[4-[(4-methyl-2-pyridinyl)carbamoyl]piperidin-1-yl]acetyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-[2-[4-[(4-methyl-2-pyridinyl)carbamoyl]piperidin-1-yl]acetyl]-1H-pyrrole-2-carboxylate (CID 56525060) is ethyl 3,5-dimethyl-4-[2-[4-[(4-methyl-2-pyridinyl)carbamoyl]piperidin-1-yl]acetyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-[2-[4-[(4-methyl-2-pyridinyl)carbamoyl]piperidin-1-yl]acetyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-[2-[4-[(4-methyl-2-pyridinyl)carbamoyl]piperidin-1-yl]acetyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)CN2CCC(C(=O)Nc3cc(C)ccn3)CC2)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-[2-[4-[(4-methyl-2-pyridinyl)carbamoyl]piperidin-1-yl]acetyl]-1H-pyrrole-2-carboxylate?
The InChIKey is XIYNGZBYAHKRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-5-31-23(30)21-15(3)20(16(4)25-21)18(28)13-27-10-7-17(8-11-27)22(29)26-19-12-14(2)6-9-24-19/h6,9,12,17,25H,5,7-8,10-11,13H2,1-4H3,(H,24,26,29).
What are the key properties of ethyl 3,5-dimethyl-4-[2-[4-[(4-methyl-2-pyridinyl)carbamoyl]piperidin-1-yl]acetyl]-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-[2-[4-[(4-methyl-2-pyridinyl)carbamoyl]piperidin-1-yl]acetyl]-1H-pyrrole-2-carboxylate has a molecular weight of 426.52 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-[2-[4-[(4-methyl-2-pyridinyl)carbamoyl]piperidin-1-yl]acetyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 56525060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).