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

C26H30N2O3 — CID 2112514

IUPAC[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)c2c(CC)c(CCC)nc3ccccc23)c1C
InChIInChI=1S/C26H30N2O3/c1-6-11-22-19(8-3)25(20-12-9-10-13-23(20)27-22)26(30)31-16-24(29)21-15-17(4)28(14-7-2)18(21)5/h7,9-10,12-13,15H,2,6,8,11,14,16H2,1,3-5H3
InChIKeyGOZSMWBEJWZCTL-UHFFFAOYSA-N
MW418.54 g/mol
LogP5.39
Rot. Bonds9

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

[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate (PubChem CID 2112514) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate
PubChem CID2112514
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)c2c(CC)c(CCC)nc3ccccc23)c1C
InChIInChI=1S/C26H30N2O3/c1-6-11-22-19(8-3)25(20-12-9-10-13-23(20)27-22)26(30)31-16-24(29)21-15-17(4)28(14-7-2)18(21)5/h7,9-10,12-13,15H,2,6,8,11,14,16H2,1,3-5H3
InChIKeyGOZSMWBEJWZCTL-UHFFFAOYSA-N
XLogP5.39
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate with MolForge

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Related Compounds

[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate
CID 2103507
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 7825263
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 7502548
[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate
CID 23762011
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 3520659
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 7847157
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 2400002
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate
CID 2632086
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2659489
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 3274774
[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate
CID 2436151
[2-(2-bromoanilino)-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate
CID 23770399

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate?
The IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate (CID 2112514) is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate.
What is the SMILES notation for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate?
The canonical SMILES for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate is C=CCn1c(C)cc(C(=O)COC(=O)c2c(CC)c(CCC)nc3ccccc23)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate?
The InChIKey is GOZSMWBEJWZCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-6-11-22-19(8-3)25(20-12-9-10-13-23(20)27-22)26(30)31-16-24(29)21-15-17(4)28(14-7-2)18(21)5/h7,9-10,12-13,15H,2,6,8,11,14,16H2,1,3-5H3.
What are the key properties of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate?
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate has a molecular weight of 418.54 g/mol, XLogP of 5.39, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate is sourced from PubChem (CID 2112514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).