ethyl 6-acetyl-3-carbamoyl-1-cyano-2-(3-methoxyphenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate

C22H23N3O5 — CID 56688344

IUPACethyl 6-acetyl-3-carbamoyl-1-cyano-2-(3-methoxyphenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate
SMILESCCOC(=O)C1(C#N)C(c2cccc(OC)c2)C(C(N)=O)N2C=C(C(C)=O)C=CC21
InChIInChI=1S/C22H23N3O5/c1-4-30-21(28)22(12-23)17-9-8-15(13(2)26)11-25(17)19(20(24)27)18(22)14-6-5-7-16(10-14)29-3/h5-11,17-19H,4H2,1-3H3,(H2,24,27)
InChIKeyGGOQCKFQNXGTMI-UHFFFAOYSA-N
MW409.44 g/mol
LogP1.43
Rot. Bonds6

About ethyl 6-acetyl-3-carbamoyl-1-cyano-2-(3-methoxyphenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate

ethyl 6-acetyl-3-carbamoyl-1-cyano-2-(3-methoxyphenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate (PubChem CID 56688344) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is ethyl 6-acetyl-3-carbamoyl-1-cyano-2-(3-methoxyphenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-acetyl-3-carbamoyl-1-cyano-2-(3-methoxyphenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate
PubChem CID56688344
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Nameethyl 6-acetyl-3-carbamoyl-1-cyano-2-(3-methoxyphenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate
SMILESCCOC(=O)C1(C#N)C(c2cccc(OC)c2)C(C(N)=O)N2C=C(C(C)=O)C=CC21
InChIInChI=1S/C22H23N3O5/c1-4-30-21(28)22(12-23)17-9-8-15(13(2)26)11-25(17)19(20(24)27)18(22)14-6-5-7-16(10-14)29-3/h5-11,17-19H,4H2,1-3H3,(H2,24,27)
InChIKeyGGOQCKFQNXGTMI-UHFFFAOYSA-N
XLogP1.43
TPSA122.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (1S,2R,3R,8aS)-6-acetyl-3-carbamoyl-1-cyano-2-phenyl-3,8a-dihydro-2H-indolizine-1-carboxylate
CID 11872993
ethyl (1S,2R,3R,8aS)-6-acetyl-3-carbamoyl-1-cyano-2-(4-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate
CID 11899267
methyl (1R,2S,3S,8aS)-6-acetyl-3-carbamoyl-1-cyano-2-(3,4-dimethoxyphenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate
CID 124865559
ethyl 3,6-dicarbamoyl-2-(4-chlorophenyl)-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate
CID 3519627
ethyl (1R,2S,3R,8aS)-3,6-dicarbamoyl-2-(4-chlorophenyl)-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate
CID 100852852
ethyl (1R,2R,3S,8aS)-3,6-dicarbamoyl-1-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate
CID 1270670
6-acetyl-1,1-dicyano-2-(3-fluorophenyl)-3,8a-dihydro-2H-indolizine-3-carboxamide
CID 4118256
(2R,3R,8aS)-6-acetyl-1,1-dicyano-2-pyridin-3-yl-3,8a-dihydro-2H-indolizine-3-carboxamide
CID 11835776
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,3aR)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-(3,4-dimethoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 124871565
(1R,2R,3S,8aR)-1,6-dicyano-3-(4-methoxybenzoyl)-2-(3-nitrophenyl)-3,8a-dihydro-2H-indolizine-1-carboxamide
CID 51705718
ethyl (1R,2R,3R,3aS)-1-(4-acetyloxybenzoyl)-2-(4-acetyloxy-3-methoxyphenyl)-3-cyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 100832263

Frequently Asked Questions

What is the IUPAC name of ethyl 6-acetyl-3-carbamoyl-1-cyano-2-(3-methoxyphenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate?
The IUPAC name of ethyl 6-acetyl-3-carbamoyl-1-cyano-2-(3-methoxyphenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate (CID 56688344) is ethyl 6-acetyl-3-carbamoyl-1-cyano-2-(3-methoxyphenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate.
What is the SMILES notation for ethyl 6-acetyl-3-carbamoyl-1-cyano-2-(3-methoxyphenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate?
The canonical SMILES for ethyl 6-acetyl-3-carbamoyl-1-cyano-2-(3-methoxyphenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate is CCOC(=O)C1(C#N)C(c2cccc(OC)c2)C(C(N)=O)N2C=C(C(C)=O)C=CC21.
What is the InChIKey of ethyl 6-acetyl-3-carbamoyl-1-cyano-2-(3-methoxyphenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate?
The InChIKey is GGOQCKFQNXGTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-4-30-21(28)22(12-23)17-9-8-15(13(2)26)11-25(17)19(20(24)27)18(22)14-6-5-7-16(10-14)29-3/h5-11,17-19H,4H2,1-3H3,(H2,24,27).
What are the key properties of ethyl 6-acetyl-3-carbamoyl-1-cyano-2-(3-methoxyphenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate?
ethyl 6-acetyl-3-carbamoyl-1-cyano-2-(3-methoxyphenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate has a molecular weight of 409.44 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-acetyl-3-carbamoyl-1-cyano-2-(3-methoxyphenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate is sourced from PubChem (CID 56688344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).