(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]prop-2-enamide

C28H27N5O3 — CID 55750760

IUPAC(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]prop-2-enamide
SMILESCCCn1c(C)cc(/C=C(/C#N)C(=O)Nc2ccc(C(=O)N3CC(=O)Nc4ccccc43)cc2)c1C
InChIInChI=1S/C28H27N5O3/c1-4-13-32-18(2)14-21(19(32)3)15-22(16-29)27(35)30-23-11-9-20(10-12-23)28(36)33-17-26(34)31-24-7-5-6-8-25(24)33/h5-12,14-15H,4,13,17H2,1-3H3,(H,30,35)(H,31,34)/b22-15-
InChIKeyDPDMUPDCFOSNQH-JCMHNJIXSA-N
MW481.56 g/mol
LogP4.66
Rot. Bonds6

About (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]prop-2-enamide

(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]prop-2-enamide (PubChem CID 55750760) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]prop-2-enamide
PubChem CID55750760
Molecular FormulaC28H27N5O3
Molecular Weight481.56 g/mol
Exact Mass481.21
IUPAC Name(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]prop-2-enamide
SMILESCCCn1c(C)cc(/C=C(/C#N)C(=O)Nc2ccc(C(=O)N3CC(=O)Nc4ccccc43)cc2)c1C
InChIInChI=1S/C28H27N5O3/c1-4-13-32-18(2)14-21(19(32)3)15-22(16-29)27(35)30-23-11-9-20(10-12-23)28(36)33-17-26(34)31-24-7-5-6-8-25(24)33/h5-12,14-15H,4,13,17H2,1-3H3,(H,30,35)(H,31,34)/b22-15-
InChIKeyDPDMUPDCFOSNQH-JCMHNJIXSA-N
XLogP4.66
TPSA107.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(cyanomethyl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]benzamide
CID 78891272
N-(1H-benzimidazol-2-yl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 76857430
3-acetamido-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]benzamide
CID 55751098
(Z)-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 78769069
2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[4-(morpholine-4-carbonyl)phenyl]prop-2-enamide
CID 76884327
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-prop-2-enylprop-2-enamide
CID 29402051
2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 5068682
(E)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 55674066
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 16545592
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 46797535
(E)-N-(2-chloro-4-methylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 7926639
(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 40691516

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]prop-2-enamide (CID 55750760) is (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]prop-2-enamide is CCCn1c(C)cc(/C=C(/C#N)C(=O)Nc2ccc(C(=O)N3CC(=O)Nc4ccccc43)cc2)c1C.
What is the InChIKey of (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]prop-2-enamide?
The InChIKey is DPDMUPDCFOSNQH-JCMHNJIXSA-N. The full InChI is InChI=1S/C28H27N5O3/c1-4-13-32-18(2)14-21(19(32)3)15-22(16-29)27(35)30-23-11-9-20(10-12-23)28(36)33-17-26(34)31-24-7-5-6-8-25(24)33/h5-12,14-15H,4,13,17H2,1-3H3,(H,30,35)(H,31,34)/b22-15-.
What are the key properties of (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]prop-2-enamide?
(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]prop-2-enamide has a molecular weight of 481.56 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]prop-2-enamide is sourced from PubChem (CID 55750760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).