(E)-2-cyano-3-[2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide

C22H25N5O3 — CID 6140604

IUPAC(E)-2-cyano-3-[2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide
SMILESCNC(=O)/C(C#N)=C/c1cc(C)n(-c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c1C
InChIInChI=1S/C22H25N5O3/c1-15-11-17(12-18(14-23)22(28)24-3)16(2)26(15)19-7-8-20(21(13-19)27(29)30)25-9-5-4-6-10-25/h7-8,11-13H,4-6,9-10H2,1-3H3,(H,24,28)/b18-12+
InChIKeySLMKVKGQTPVPEZ-LDADJPATSA-N
MW407.47 g/mol
LogP3.65
Rot. Bonds5

About (E)-2-cyano-3-[2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide

(E)-2-cyano-3-[2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide (PubChem CID 6140604) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is (E)-2-cyano-3-[2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide
PubChem CID6140604
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name(E)-2-cyano-3-[2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide
SMILESCNC(=O)/C(C#N)=C/c1cc(C)n(-c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c1C
InChIInChI=1S/C22H25N5O3/c1-15-11-17(12-18(14-23)22(28)24-3)16(2)26(15)19-7-8-20(21(13-19)27(29)30)25-9-5-4-6-10-25/h7-8,11-13H,4-6,9-10H2,1-3H3,(H,24,28)/b18-12+
InChIKeySLMKVKGQTPVPEZ-LDADJPATSA-N
XLogP3.65
TPSA104.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-2-cyano-3-[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]prop-2-enamide
CID 3372383
(Z)-2-cyano-3-[2,5-dimethyl-1-(4-methyl-3-nitrophenyl)pyrrol-3-yl]-N-phenylprop-2-enamide
CID 1352288
(E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-methylprop-2-enamide
CID 820586
2-cyano-3-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide
CID 5144116
(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-methylprop-2-enamide
CID 9341423
2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrole
CID 5013770
2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrole-3-carbaldehyde
CID 2893124
2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]prop-2-enamide
CID 2871794
methyl 2-[(5Z)-5-[[2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrol-3-yl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126142188
2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 2875748
(5Z)-5-[[2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 126130328
4,4-dimethyl-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-3-oxopentanenitrile
CID 3578170

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide (CID 6140604) is (E)-2-cyano-3-[2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide is CNC(=O)/C(C#N)=C/c1cc(C)n(-c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c1C.
What is the InChIKey of (E)-2-cyano-3-[2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide?
The InChIKey is SLMKVKGQTPVPEZ-LDADJPATSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-15-11-17(12-18(14-23)22(28)24-3)16(2)26(15)19-7-8-20(21(13-19)27(29)30)25-9-5-4-6-10-25/h7-8,11-13H,4-6,9-10H2,1-3H3,(H,24,28)/b18-12+.
What are the key properties of (E)-2-cyano-3-[2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide?
(E)-2-cyano-3-[2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide has a molecular weight of 407.47 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide is sourced from PubChem (CID 6140604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).