[2-[[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate

C19H20N4O7 — CID 18099506

IUPAC[2-[[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESCc1c(C#N)c(NC(=O)COC(=O)c2ccc([N+](=O)[O-])o2)n(CC2CCCO2)c1C
InChIInChI=1S/C19H20N4O7/c1-11-12(2)22(9-13-4-3-7-28-13)18(14(11)8-20)21-16(24)10-29-19(25)15-5-6-17(30-15)23(26)27/h5-6,13H,3-4,7,9-10H2,1-2H3,(H,21,24)
InChIKeyHGJZNDBLRMSKQM-UHFFFAOYSA-N
MW416.39 g/mol
LogP2.45
Rot. Bonds7

About [2-[[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate

[2-[[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate (PubChem CID 18099506) has the molecular formula C19H20N4O7 and a molecular weight of 416.39 g/mol. Its IUPAC name is [2-[[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
PubChem CID18099506
Molecular FormulaC19H20N4O7
Molecular Weight416.39 g/mol
Exact Mass416.13
IUPAC Name[2-[[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESCc1c(C#N)c(NC(=O)COC(=O)c2ccc([N+](=O)[O-])o2)n(CC2CCCO2)c1C
InChIInChI=1S/C19H20N4O7/c1-11-12(2)22(9-13-4-3-7-28-13)18(14(11)8-20)21-16(24)10-29-19(25)15-5-6-17(30-15)23(26)27/h5-6,13H,3-4,7,9-10H2,1-2H3,(H,21,24)
InChIKeyHGJZNDBLRMSKQM-UHFFFAOYSA-N
XLogP2.45
TPSA149.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl] 3-methoxy-4-methylbenzoate
CID 9474720
N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-piperidin-1-ylacetamide
CID 9249495
N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetamide
CID 24506990
N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-piperidin-1-ium-1-ylacetamide
CID 9249494
2-(azepan-1-ium-1-yl)-N-[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide
CID 9249831
N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]acetamide
CID 24507538
ethyl 4-[2-[[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 9431066
[2-[[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium
CID 9248540
N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide
CID 9250110
N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide
CID 9248934
[2-[[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]amino]-2-oxoethyl] cyclopropanecarboxylate
CID 71895687
N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 24523089

Frequently Asked Questions

What is the IUPAC name of [2-[[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [2-[[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate (CID 18099506) is [2-[[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [2-[[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [2-[[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate is Cc1c(C#N)c(NC(=O)COC(=O)c2ccc([N+](=O)[O-])o2)n(CC2CCCO2)c1C.
What is the InChIKey of [2-[[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The InChIKey is HGJZNDBLRMSKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O7/c1-11-12(2)22(9-13-4-3-7-28-13)18(14(11)8-20)21-16(24)10-29-19(25)15-5-6-17(30-15)23(26)27/h5-6,13H,3-4,7,9-10H2,1-2H3,(H,21,24).
What are the key properties of [2-[[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
[2-[[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate has a molecular weight of 416.39 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 18099506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).