[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate

C20H23N5O5 — CID 18230264

IUPAC[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
SMILESCc1c(C#N)c(NC(=O)COC(=O)c2cc([N+](=O)[O-])cn2C)n(C2CCCC2)c1C
InChIInChI=1S/C20H23N5O5/c1-12-13(2)24(14-6-4-5-7-14)19(16(12)9-21)22-18(26)11-30-20(27)17-8-15(25(28)29)10-23(17)3/h8,10,14H,4-7,11H2,1-3H3,(H,22,26)
InChIKeyIEQZXSLKAIBTSY-UHFFFAOYSA-N
MW413.43 g/mol
LogP3.13
Rot. Bonds6

About [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate

[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate (PubChem CID 18230264) has the molecular formula C20H23N5O5 and a molecular weight of 413.43 g/mol. Its IUPAC name is [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
PubChem CID18230264
Molecular FormulaC20H23N5O5
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC Name[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
SMILESCc1c(C#N)c(NC(=O)COC(=O)c2cc([N+](=O)[O-])cn2C)n(C2CCCC2)c1C
InChIInChI=1S/C20H23N5O5/c1-12-13(2)24(14-6-4-5-7-14)19(16(12)9-21)22-18(26)11-30-20(27)17-8-15(25(28)29)10-23(17)3/h8,10,14H,4-7,11H2,1-3H3,(H,22,26)
InChIKeyIEQZXSLKAIBTSY-UHFFFAOYSA-N
XLogP3.13
TPSA132.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
The IUPAC name of [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate (CID 18230264) is [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate.
What is the SMILES notation for [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
The canonical SMILES for [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate is Cc1c(C#N)c(NC(=O)COC(=O)c2cc([N+](=O)[O-])cn2C)n(C2CCCC2)c1C.
What is the InChIKey of [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
The InChIKey is IEQZXSLKAIBTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O5/c1-12-13(2)24(14-6-4-5-7-14)19(16(12)9-21)22-18(26)11-30-20(27)17-8-15(25(28)29)10-23(17)3/h8,10,14H,4-7,11H2,1-3H3,(H,22,26).
What are the key properties of [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate has a molecular weight of 413.43 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate is sourced from PubChem (CID 18230264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).