[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate

C26H32N2O6 — CID 24981857

IUPAC[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)C2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)c1C
InChIInChI=1S/C26H32N2O6/c1-6-10-28-17(2)12-21(18(28)3)22(29)16-34-26(31)20-14-25(30)27(15-20)11-9-19-7-8-23(32-4)24(13-19)33-5/h6-8,12-13,20H,1,9-11,14-16H2,2-5H3
InChIKeyANZGOYPFGNFIRV-UHFFFAOYSA-N
MW468.55 g/mol
LogP3.13
Rot. Bonds11

About [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate

[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 24981857) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID24981857
Molecular FormulaC26H32N2O6
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)C2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)c1C
InChIInChI=1S/C26H32N2O6/c1-6-10-28-17(2)12-21(18(28)3)22(29)16-34-26(31)20-14-25(30)27(15-20)11-9-19-7-8-23(32-4)24(13-19)33-5/h6-8,12-13,20H,1,9-11,14-16H2,2-5H3
InChIKeyANZGOYPFGNFIRV-UHFFFAOYSA-N
XLogP3.13
TPSA87.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-Acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 908388
[2-(2,5-Dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 2398662
ethyl 1-(2,3-dimethoxybenzyl)-2,4,5-trimethyl-1H-pyrrole-3-carboxylate
CID 915889
Ethyl 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 4549814
ethyl 1-(2,3-dimethoxybenzyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 658742
diethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethyl-1H-pyrrole-3,4-dicarboxylate
CID 1418715
[2-[1-(Furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 2128817
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2424508
[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3,4,5-trimethoxybenzoate
CID 2549015
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
CID 3578173
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 3880720
Ethyl 5-(4-methoxyphenyl)-1-(2-{[(4-methoxyphenyl)methyl]carbamoyl}ethyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 4324719

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate (CID 24981857) is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate is C=CCn1c(C)cc(C(=O)COC(=O)C2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is ANZGOYPFGNFIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O6/c1-6-10-28-17(2)12-21(18(28)3)22(29)16-34-26(31)20-14-25(30)27(15-20)11-9-19-7-8-23(32-4)24(13-19)33-5/h6-8,12-13,20H,1,9-11,14-16H2,2-5H3.
What are the key properties of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate?
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 468.55 g/mol, XLogP of 3.13, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 24981857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).