[2-[[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate

C20H24N4O5 — CID 9381331

IUPAC[2-[[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCOCCCn1c(C)c(C)c(C#N)c1NC(=O)COC(=O)c1cc(C(C)=O)c[nH]1
InChIInChI=1S/C20H24N4O5/c1-12-13(2)24(6-5-7-28-4)19(16(12)9-21)23-18(26)11-29-20(27)17-8-15(10-22-17)14(3)25/h8,10,22H,5-7,11H2,1-4H3,(H,23,26)
InChIKeyAJKJNIFXJALEML-UHFFFAOYSA-N
MW400.44 g/mol
LogP2.34
Rot. Bonds9

About [2-[[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate

[2-[[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate (PubChem CID 9381331) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is [2-[[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
PubChem CID9381331
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC Name[2-[[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCOCCCn1c(C)c(C)c(C#N)c1NC(=O)COC(=O)c1cc(C(C)=O)c[nH]1
InChIInChI=1S/C20H24N4O5/c1-12-13(2)24(6-5-7-28-4)19(16(12)9-21)23-18(26)11-29-20(27)17-8-15(10-22-17)14(3)25/h8,10,22H,5-7,11H2,1-4H3,(H,23,26)
InChIKeyAJKJNIFXJALEML-UHFFFAOYSA-N
XLogP2.34
TPSA126.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-[[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 9380793
N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]acetamide
CID 52675487
[2-(4-methoxyanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385461
N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[5-(2-methylphenyl)tetrazol-2-yl]acetamide
CID 9462408
2-(4-benzylpiperidin-1-yl)-N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]acetamide
CID 9430524
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385617
2-[2-(4-chlorophenoxy)ethyl-methylamino]-N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]acetamide
CID 24506836
[2-(3-acetamidoanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385635
[2-(tert-butylamino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385631
N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 9432508
[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 24520888
[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 24521503

Frequently Asked Questions

What is the IUPAC name of [2-[[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate (CID 9381331) is [2-[[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate is COCCCn1c(C)c(C)c(C#N)c1NC(=O)COC(=O)c1cc(C(C)=O)c[nH]1.
What is the InChIKey of [2-[[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The InChIKey is AJKJNIFXJALEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-12-13(2)24(6-5-7-28-4)19(16(12)9-21)23-18(26)11-29-20(27)17-8-15(10-22-17)14(3)25/h8,10,22H,5-7,11H2,1-4H3,(H,23,26).
What are the key properties of [2-[[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
[2-[[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate has a molecular weight of 400.44 g/mol, XLogP of 2.34, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 9381331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).