ethyl 3,6-dicarbamoyl-2-(4-chlorophenyl)-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate

C20H19ClN4O4 — CID 3519627

IUPACethyl 3,6-dicarbamoyl-2-(4-chlorophenyl)-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate
SMILESCCOC(=O)C1(C#N)C(c2ccc(Cl)cc2)C(C(N)=O)N2C=C(C(N)=O)C=CC21
InChIInChI=1S/C20H19ClN4O4/c1-2-29-19(28)20(10-22)14-8-5-12(17(23)26)9-25(14)16(18(24)27)15(20)11-3-6-13(21)7-4-11/h3-9,14-16H,2H2,1H3,(H2,23,26)(H2,24,27)
InChIKeyYUDPHVGWSPLQCF-UHFFFAOYSA-N
MW414.85 g/mol
LogP0.97
Rot. Bonds5

About ethyl 3,6-dicarbamoyl-2-(4-chlorophenyl)-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate

ethyl 3,6-dicarbamoyl-2-(4-chlorophenyl)-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate (PubChem CID 3519627) has the molecular formula C20H19ClN4O4 and a molecular weight of 414.85 g/mol. Its IUPAC name is ethyl 3,6-dicarbamoyl-2-(4-chlorophenyl)-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3,6-dicarbamoyl-2-(4-chlorophenyl)-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate
PubChem CID3519627
Molecular FormulaC20H19ClN4O4
Molecular Weight414.85 g/mol
Exact Mass414.11
IUPAC Nameethyl 3,6-dicarbamoyl-2-(4-chlorophenyl)-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate
SMILESCCOC(=O)C1(C#N)C(c2ccc(Cl)cc2)C(C(N)=O)N2C=C(C(N)=O)C=CC21
InChIInChI=1S/C20H19ClN4O4/c1-2-29-19(28)20(10-22)14-8-5-12(17(23)26)9-25(14)16(18(24)27)15(20)11-3-6-13(21)7-4-11/h3-9,14-16H,2H2,1H3,(H2,23,26)(H2,24,27)
InChIKeyYUDPHVGWSPLQCF-UHFFFAOYSA-N
XLogP0.97
TPSA139.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 3,6-dicarbamoyl-2-(4-chlorophenyl)-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate with MolForge

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Related Compounds

ethyl (1R,2S,3R,8aS)-3,6-dicarbamoyl-2-(4-chlorophenyl)-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate
CID 100852852
ethyl (1S,2R,3R,8aS)-6-acetyl-3-carbamoyl-1-cyano-2-(4-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate
CID 11899267
ethyl (1S,2R,3R,8aS)-6-acetyl-3-carbamoyl-1-cyano-2-phenyl-3,8a-dihydro-2H-indolizine-1-carboxylate
CID 11872993
ethyl (1R,2R,3S,8aS)-3,6-dicarbamoyl-1-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate
CID 1270670
ethyl 6-acetyl-2-(4-butoxyphenyl)-3-carbamoyl-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate
CID 5230890
ethyl 6-acetyl-3-carbamoyl-1-cyano-2-(3-methoxyphenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate
CID 56688344
methyl (1R,2S,3S,8aS)-6-acetyl-3-carbamoyl-1-cyano-2-(3,4-dimethoxyphenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate
CID 124865559
propan-2-yl (1R,2R,3S,8aS)-3,6-dicarbamoyl-1-cyano-2-[2-(trifluoromethyl)phenyl]-3,8a-dihydro-2H-indolizine-1-carboxylate
CID 51664795
ethyl (1S,2S,3R,3aS)-2-(4-bromophenyl)-3-cyano-1-(2,2-dimethylpropanoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 124824913
ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonyl-1-cyanocyclopropane-1-carboxylate
CID 124747878
ethyl (2R,3S,4S,5S)-2,4-bis(4-chlorophenyl)-3,5-dicyano-6-oxopiperidine-3-carboxylate
CID 24798988
ethyl (1R,2S,3R)-2-(4-chlorophenyl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 124748065

Frequently Asked Questions

What is the IUPAC name of ethyl 3,6-dicarbamoyl-2-(4-chlorophenyl)-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate?
The IUPAC name of ethyl 3,6-dicarbamoyl-2-(4-chlorophenyl)-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate (CID 3519627) is ethyl 3,6-dicarbamoyl-2-(4-chlorophenyl)-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate.
What is the SMILES notation for ethyl 3,6-dicarbamoyl-2-(4-chlorophenyl)-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate?
The canonical SMILES for ethyl 3,6-dicarbamoyl-2-(4-chlorophenyl)-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate is CCOC(=O)C1(C#N)C(c2ccc(Cl)cc2)C(C(N)=O)N2C=C(C(N)=O)C=CC21.
What is the InChIKey of ethyl 3,6-dicarbamoyl-2-(4-chlorophenyl)-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate?
The InChIKey is YUDPHVGWSPLQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O4/c1-2-29-19(28)20(10-22)14-8-5-12(17(23)26)9-25(14)16(18(24)27)15(20)11-3-6-13(21)7-4-11/h3-9,14-16H,2H2,1H3,(H2,23,26)(H2,24,27).
What are the key properties of ethyl 3,6-dicarbamoyl-2-(4-chlorophenyl)-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate?
ethyl 3,6-dicarbamoyl-2-(4-chlorophenyl)-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate has a molecular weight of 414.85 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,6-dicarbamoyl-2-(4-chlorophenyl)-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate is sourced from PubChem (CID 3519627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).