ethyl 2,4-dimethyl-5-[2-[4-(3-methylbutan-2-ylcarbamoyl)piperidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate

C22H35N3O4 — CID 56526521

IUPACethyl 2,4-dimethyl-5-[2-[4-(3-methylbutan-2-ylcarbamoyl)piperidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)CN2CCC(C(=O)NC(C)C(C)C)CC2)c1C
InChIInChI=1S/C22H35N3O4/c1-7-29-22(28)19-14(4)20(23-16(19)6)18(26)12-25-10-8-17(9-11-25)21(27)24-15(5)13(2)3/h13,15,17,23H,7-12H2,1-6H3,(H,24,27)
InChIKeyLRTOWCCYXTWSOH-UHFFFAOYSA-N
MW405.54 g/mol
LogP2.86
Rot. Bonds8

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

ethyl 2,4-dimethyl-5-[2-[4-(3-methylbutan-2-ylcarbamoyl)piperidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate (PubChem CID 56526521) has the molecular formula C22H35N3O4 and a molecular weight of 405.54 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[2-[4-(3-methylbutan-2-ylcarbamoyl)piperidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[2-[4-(3-methylbutan-2-ylcarbamoyl)piperidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate
PubChem CID56526521
Molecular FormulaC22H35N3O4
Molecular Weight405.54 g/mol
Exact Mass405.26
IUPAC Nameethyl 2,4-dimethyl-5-[2-[4-(3-methylbutan-2-ylcarbamoyl)piperidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)CN2CCC(C(=O)NC(C)C(C)C)CC2)c1C
InChIInChI=1S/C22H35N3O4/c1-7-29-22(28)19-14(4)20(23-16(19)6)18(26)12-25-10-8-17(9-11-25)21(27)24-15(5)13(2)3/h13,15,17,23H,7-12H2,1-6H3,(H,24,27)
InChIKeyLRTOWCCYXTWSOH-UHFFFAOYSA-N
XLogP2.86
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2,4-dimethyl-5-[2-[4-(3-methylbutan-2-ylcarbamoyl)piperidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 2,4-dimethyl-5-[2-(4-methylpiperidin-1-yl)acetyl]-1H-pyrrole-3-carboxylate
CID 2330321
ethyl 5-[2-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 56526840
ethyl 5-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5166366
ethyl 3,5-dimethyl-4-[2-[4-[(4-methyl-2-pyridinyl)carbamoyl]piperidin-1-yl]acetyl]-1H-pyrrole-2-carboxylate
CID 56525060
ethyl 2,4-dimethyl-5-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]-1H-pyrrole-3-carboxylate
CID 16596238
ethyl 5-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7917535
ethyl 4-[2-[4-(cyclohexylcarbamoylamino)piperidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 56525683
ethyl 5-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51153259
ethyl 2,4-dimethyl-5-(2-pyrrolidin-1-ylpropanoyl)-1H-pyrrole-3-carboxylate
CID 4877832
ethyl 2,4-dimethyl-5-[2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]acetyl]-1H-pyrrole-3-carboxylate
CID 71902980
ethyl 5-[2-(azepan-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42911796
ethyl 2,4-dimethyl-5-[4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 46330357

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[2-[4-(3-methylbutan-2-ylcarbamoyl)piperidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[2-[4-(3-methylbutan-2-ylcarbamoyl)piperidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate (CID 56526521) is ethyl 2,4-dimethyl-5-[2-[4-(3-methylbutan-2-ylcarbamoyl)piperidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[2-[4-(3-methylbutan-2-ylcarbamoyl)piperidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[2-[4-(3-methylbutan-2-ylcarbamoyl)piperidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)CN2CCC(C(=O)NC(C)C(C)C)CC2)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[2-[4-(3-methylbutan-2-ylcarbamoyl)piperidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate?
The InChIKey is LRTOWCCYXTWSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O4/c1-7-29-22(28)19-14(4)20(23-16(19)6)18(26)12-25-10-8-17(9-11-25)21(27)24-15(5)13(2)3/h13,15,17,23H,7-12H2,1-6H3,(H,24,27).
What are the key properties of ethyl 2,4-dimethyl-5-[2-[4-(3-methylbutan-2-ylcarbamoyl)piperidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[2-[4-(3-methylbutan-2-ylcarbamoyl)piperidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate has a molecular weight of 405.54 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[2-[4-(3-methylbutan-2-ylcarbamoyl)piperidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 56526521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).