methyl 2-ethyl-4-methyl-5-[[3-oxo-3-(pyridin-2-ylamino)propyl]carbamoyl]-1H-pyrrole-3-carboxylate

C18H22N4O4 — CID 47056285

IUPACmethyl 2-ethyl-4-methyl-5-[[3-oxo-3-(pyridin-2-ylamino)propyl]carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCCc1[nH]c(C(=O)NCCC(=O)Nc2ccccn2)c(C)c1C(=O)OC
InChIInChI=1S/C18H22N4O4/c1-4-12-15(18(25)26-3)11(2)16(21-12)17(24)20-10-8-14(23)22-13-7-5-6-9-19-13/h5-7,9,21H,4,8,10H2,1-3H3,(H,20,24)(H,19,22,23)
InChIKeyBEHXAPXQRGZNAS-UHFFFAOYSA-N
MW358.40 g/mol
LogP1.83
Rot. Bonds7

About methyl 2-ethyl-4-methyl-5-[[3-oxo-3-(pyridin-2-ylamino)propyl]carbamoyl]-1H-pyrrole-3-carboxylate

methyl 2-ethyl-4-methyl-5-[[3-oxo-3-(pyridin-2-ylamino)propyl]carbamoyl]-1H-pyrrole-3-carboxylate (PubChem CID 47056285) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is methyl 2-ethyl-4-methyl-5-[[3-oxo-3-(pyridin-2-ylamino)propyl]carbamoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-methyl-5-[[3-oxo-3-(pyridin-2-ylamino)propyl]carbamoyl]-1H-pyrrole-3-carboxylate
PubChem CID47056285
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Namemethyl 2-ethyl-4-methyl-5-[[3-oxo-3-(pyridin-2-ylamino)propyl]carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCCc1[nH]c(C(=O)NCCC(=O)Nc2ccccn2)c(C)c1C(=O)OC
InChIInChI=1S/C18H22N4O4/c1-4-12-15(18(25)26-3)11(2)16(21-12)17(24)20-10-8-14(23)22-13-7-5-6-9-19-13/h5-7,9,21H,4,8,10H2,1-3H3,(H,20,24)(H,19,22,23)
InChIKeyBEHXAPXQRGZNAS-UHFFFAOYSA-N
XLogP1.83
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 2-ethyl-4-methyl-5-[[3-oxo-3-(pyridin-2-ylamino)propyl]carbamoyl]-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 2-ethyl-4-methyl-5-[(4-methyl-2-pyridinyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 35029418
methyl 2-ethyl-4-methyl-5-[[phenyl(pyridin-2-yl)methyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 46554484
5-ethyl-4-methoxycarbonyl-3-methyl-1H-pyrrole-2-carboxylic acid
CID 2446824
methyl 2-ethyl-4-methyl-5-[[3-(2-pyrazol-1-ylethoxy)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 55767652
methyl 5-[(2-amino-2-oxo-1-phenylethyl)carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 51315314
N,N'-dipyridin-2-ylbutanediamide
CID 3684644
methyl 2-ethyl-4-methyl-5-[[2-(morpholin-4-ylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-3-carboxylate
CID 51207851
methyl 2-ethyl-5-[(2-fluorophenyl)methyl-methylcarbamoyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 31138635
N-[3-oxo-3-(pyridin-2-ylamino)propyl]thiophene-2-carboxamide
CID 51266033
methyl 5-[(2-chloro-4-methylphenyl)carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 30848189
methyl 2-ethyl-4-methyl-5-[[4-(methylsulfamoylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-3-carboxylate
CID 33117792
2-O-[2-(2-methoxyanilino)-2-oxoethyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 30209601

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-methyl-5-[[3-oxo-3-(pyridin-2-ylamino)propyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2-ethyl-4-methyl-5-[[3-oxo-3-(pyridin-2-ylamino)propyl]carbamoyl]-1H-pyrrole-3-carboxylate (CID 47056285) is methyl 2-ethyl-4-methyl-5-[[3-oxo-3-(pyridin-2-ylamino)propyl]carbamoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2-ethyl-4-methyl-5-[[3-oxo-3-(pyridin-2-ylamino)propyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2-ethyl-4-methyl-5-[[3-oxo-3-(pyridin-2-ylamino)propyl]carbamoyl]-1H-pyrrole-3-carboxylate is CCc1[nH]c(C(=O)NCCC(=O)Nc2ccccn2)c(C)c1C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-methyl-5-[[3-oxo-3-(pyridin-2-ylamino)propyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is BEHXAPXQRGZNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-4-12-15(18(25)26-3)11(2)16(21-12)17(24)20-10-8-14(23)22-13-7-5-6-9-19-13/h5-7,9,21H,4,8,10H2,1-3H3,(H,20,24)(H,19,22,23).
What are the key properties of methyl 2-ethyl-4-methyl-5-[[3-oxo-3-(pyridin-2-ylamino)propyl]carbamoyl]-1H-pyrrole-3-carboxylate?
methyl 2-ethyl-4-methyl-5-[[3-oxo-3-(pyridin-2-ylamino)propyl]carbamoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 358.40 g/mol, XLogP of 1.83, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-methyl-5-[[3-oxo-3-(pyridin-2-ylamino)propyl]carbamoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 47056285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).