ethyl 6-acetyl-2-(4-butoxyphenyl)-3-carbamoyl-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate

C25H29N3O5 — CID 5230890

IUPACethyl 6-acetyl-2-(4-butoxyphenyl)-3-carbamoyl-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate
SMILESCCCCOc1ccc(C2C(C(N)=O)N3C=C(C(C)=O)C=CC3C2(C#N)C(=O)OCC)cc1
InChIInChI=1S/C25H29N3O5/c1-4-6-13-33-19-10-7-17(8-11-19)21-22(23(27)30)28-14-18(16(3)29)9-12-20(28)25(21,15-26)24(31)32-5-2/h7-12,14,20-22H,4-6,13H2,1-3H3,(H2,27,30)
InChIKeyGRVPBHMFVAERDE-UHFFFAOYSA-N
MW451.52 g/mol
LogP2.60
Rot. Bonds9

About ethyl 6-acetyl-2-(4-butoxyphenyl)-3-carbamoyl-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate

ethyl 6-acetyl-2-(4-butoxyphenyl)-3-carbamoyl-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate (PubChem CID 5230890) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is ethyl 6-acetyl-2-(4-butoxyphenyl)-3-carbamoyl-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-acetyl-2-(4-butoxyphenyl)-3-carbamoyl-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate
PubChem CID5230890
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Nameethyl 6-acetyl-2-(4-butoxyphenyl)-3-carbamoyl-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate
SMILESCCCCOc1ccc(C2C(C(N)=O)N3C=C(C(C)=O)C=CC3C2(C#N)C(=O)OCC)cc1
InChIInChI=1S/C25H29N3O5/c1-4-6-13-33-19-10-7-17(8-11-19)21-22(23(27)30)28-14-18(16(3)29)9-12-20(28)25(21,15-26)24(31)32-5-2/h7-12,14,20-22H,4-6,13H2,1-3H3,(H2,27,30)
InChIKeyGRVPBHMFVAERDE-UHFFFAOYSA-N
XLogP2.60
TPSA122.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1S,2R,3R,8aS)-6-acetyl-3-carbamoyl-1-cyano-2-(4-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate
CID 11899267
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 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
6-acetyl-1,1-dicyano-2-(3-fluorophenyl)-3,8a-dihydro-2H-indolizine-3-carboxamide
CID 4118256
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
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 (1R,2S,3R,3aS)-3-cyano-1-(2,2-dimethylpropanoyl)-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 124824529
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
(2R,3S,8aR)-3-(cyclopropanecarbonyl)-2-(4-ethoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile
CID 11898384
3-(cyclopropanecarbonyl)-2-(4-ethoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile
CID 2833762

Frequently Asked Questions

What is the IUPAC name of ethyl 6-acetyl-2-(4-butoxyphenyl)-3-carbamoyl-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate?
The IUPAC name of ethyl 6-acetyl-2-(4-butoxyphenyl)-3-carbamoyl-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate (CID 5230890) is ethyl 6-acetyl-2-(4-butoxyphenyl)-3-carbamoyl-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate.
What is the SMILES notation for ethyl 6-acetyl-2-(4-butoxyphenyl)-3-carbamoyl-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate?
The canonical SMILES for ethyl 6-acetyl-2-(4-butoxyphenyl)-3-carbamoyl-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate is CCCCOc1ccc(C2C(C(N)=O)N3C=C(C(C)=O)C=CC3C2(C#N)C(=O)OCC)cc1.
What is the InChIKey of ethyl 6-acetyl-2-(4-butoxyphenyl)-3-carbamoyl-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate?
The InChIKey is GRVPBHMFVAERDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-4-6-13-33-19-10-7-17(8-11-19)21-22(23(27)30)28-14-18(16(3)29)9-12-20(28)25(21,15-26)24(31)32-5-2/h7-12,14,20-22H,4-6,13H2,1-3H3,(H2,27,30).
What are the key properties of ethyl 6-acetyl-2-(4-butoxyphenyl)-3-carbamoyl-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate?
ethyl 6-acetyl-2-(4-butoxyphenyl)-3-carbamoyl-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate has a molecular weight of 451.52 g/mol, XLogP of 2.60, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-acetyl-2-(4-butoxyphenyl)-3-carbamoyl-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate is sourced from PubChem (CID 5230890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).