[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate

C22H29N3O4 — CID 55382049

IUPAC[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
SMILESCOCCCn1c(C)cc(C(=O)COC(=O)c2cccnc2N2CCCC2)c1C
InChIInChI=1S/C22H29N3O4/c1-16-14-19(17(2)25(16)12-7-13-28-3)20(26)15-29-22(27)18-8-6-9-23-21(18)24-10-4-5-11-24/h6,8-9,14H,4-5,7,10-13,15H2,1-3H3
InChIKeyPHUXIKAIJUNABZ-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.18
Rot. Bonds9

About [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate

[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate (PubChem CID 55382049) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
PubChem CID55382049
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
SMILESCOCCCn1c(C)cc(C(=O)COC(=O)c2cccnc2N2CCCC2)c1C
InChIInChI=1S/C22H29N3O4/c1-16-14-19(17(2)25(16)12-7-13-28-3)20(26)15-29-22(27)18-8-6-9-23-21(18)24-10-4-5-11-24/h6,8-9,14H,4-5,7,10-13,15H2,1-3H3
InChIKeyPHUXIKAIJUNABZ-UHFFFAOYSA-N
XLogP3.18
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] naphthalene-2-carboxylate
CID 7698318
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 16508838
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 7500103
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 55379795
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 55386078
[2-(2,5-difluorophenyl)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 43056440
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7203146
[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 2-methoxypyridine-3-carboxylate
CID 38699897
[2-oxo-2-(propan-2-ylamino)ethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 35188829
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 55316487
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 55316914
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate
CID 46684823

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate?
The IUPAC name of [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate (CID 55382049) is [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate.
What is the SMILES notation for [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate?
The canonical SMILES for [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate is COCCCn1c(C)cc(C(=O)COC(=O)c2cccnc2N2CCCC2)c1C.
What is the InChIKey of [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate?
The InChIKey is PHUXIKAIJUNABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-16-14-19(17(2)25(16)12-7-13-28-3)20(26)15-29-22(27)18-8-6-9-23-21(18)24-10-4-5-11-24/h6,8-9,14H,4-5,7,10-13,15H2,1-3H3.
What are the key properties of [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate?
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 3.18, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate is sourced from PubChem (CID 55382049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).